Saccharin

• Formula: C₇H₅NO₃S
• Molecular weight: 183.184
• IUPAC Standard InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) Copy

  
• IUPAC Standard InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N Copy
• CAS Registry Number: 81-07-2
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide; 1,2-Benzisothiazolin-3-one, 1,1-dioxide; o-Benzoic sulfimide; o-Benzosulfimide; o-Benzoyl sulfimide; o-Sulfobenzimide; o-Sulfobenzoic acid imide; Anhydro-o-sulfaminebenzoic acid; Benzoic sulfimide; Benzosulfimide; Garantose; Glucid; Gluside; Hermesetas; Saccharimide; Saccharin acid; Saccharin, insoluble; Saccharine; Saccharinol; Saccharinose; Saccharol; 1,2-Benzisothiazoline-3-one 1,1-dioxide; 1,2-Dihydro-2-ketobenzisosulfonazole; 2,3-Dihydro-3-oxobenzisosulfonazole; 3-Benzisothiazolinone 1,1-dioxide; 3-Hydroxybenzisothiazole S,S-dioxide; 550 Saccharine; o-Benzoic acid sulfimide; 2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxide; Benzoic sulphimide; o-Benzoic sulphimide; Benzosulphimide; o-Benzosulphimide; Benzo-2-sulphimide; Benzo-sulphinide; o-Benzoyl sulphimide; 1,2-Dihydro-2-ketobenzisosulphonazole; 2,3-Dihydro-3-oxobenzisosulphonazole; Insoluble saccharin; Kandiset; Natreen; RCRA Waste number U202; Sacarina; Saccharina; Sacharin; Saxin; Sucre edulcor; Sucrette; 2-Sulphobenzoic imide; Sykose; Syncal; Zaharina; Sweeta; Benzosulfinide; 1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one; 2-Sulfobenzoic acid imide; 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one; 1,1-Diox-1,2-benzisothiazol-3-one; 1,1-Dioxide-1,2-benzisothiazol-3(2H)-one; 2-Sulfobenzoic imide; Benzisosulfonazole, 2,3-dihydro-3-oxo-; 2,3-Dihydro-1,2-benzisothiazol-3-one-1,1-dioxide; 1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole; Benzoylsulfonic Imide
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• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
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Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of fusion

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLID (1 MG / 200 mg KBr DISC); PERKIN-ELMER 21 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution
• SOLID (SPLIT MULL, FLUOROLUBE FOR 3800-1333 AND NUJOL FOR 1333-400 CM ^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Grady, Hays, et al., 1973
Grady, L.T.; Hays, S.E.; King, R.H.; Klein, H.R.; Mader, W.J.; Wyatt, D.K.; Zimmere, R.O., Drug purity profiles, J. Pharm. Sci., 1973, 62, 459. [all data]

Bebie, 1930
Bebie, J., Suggestions Related to U. S. P. X Revision, J. Am. Pharm. Assoc., 1930, 19, 371. [all data]

Matos, Miranda, et al., 2005
Matos, R.; Miranda, Margarida S.; Morais, Victor M.F.; Liebman *, Joel F., Saccharin: a combined experimental and computational thermochemical investigation of a sweetener and sulfonamide, Molecular Physics, 2005, 103, 2-3, 221-228, https://doi.org/10.1080/00268970512331316175 . [all data]

Good and Rodriguez-Hornedo, 2009
Good, David J.; Rodriguez-Hornedo, Nair, Solubility Advantage of Pharmaceutical Cocrystals, Crystal Growth & Design, 2009, 9, 5, 2252-2264, https://doi.org/10.1021/cg801039j . [all data]

Basavoju, Boström, et al., 2008
Basavoju, Srinivas; Boström, Dan; Velaga, Sitaram P., Indomethacin--Saccharin Cocrystal: Design, Synthesis and Preliminary Pharmaceutical Characterization, Pharm Res, 2008, 25, 3, 530-541, https://doi.org/10.1007/s11095-007-9394-1 . [all data]

Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  Tfus	Fusion (melting) point
  ΔfusH	Enthalpy of fusion
  ΔsubH°	Enthalpy of sublimation at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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