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Molecule
2-Sulfobenzoic Acid Cyclic Anhydride
CAS: 81-08-3 · C7H4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-08-3
- Molecular Formula
- C7H4O4S
- Molecular Mass
- 184.17 g/mol
Identifiers
CAS Registry Number
81-08-3
SMILES
O=C1OS(=O)(=O)c2ccccc21
InChI Key
NCYNKWQXFADUOZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
Names and Synonyms
- 2-Sulfobenzoic Acid Cyclic Anhydride Synonym
- 3H-2,1-Benzoxathiol-3-one, 1,1-dioxide Synonym
- Benzoic acid, o-sulfo-, cyclic anhydride Synonym
- o-Sulfobenzoic acid, cyclic anhydride Synonym
- Benzoic acid, 2-sulfo-, cyclic anhydride Synonym
- o-Sulfobenzoic anhydride Synonym
- o-Sulfobenzoic acid anhydride Synonym
- 2-Sulfobenzoic anhydride Synonym
- 2-Sulfobenzoic acid cyclic anhydride Synonym
- 2-Sulfobenzoic acid cycloanhydride Synonym
- NSC 11208 Synonym
- NSC 49162 Synonym
- 1,3-Dihydro-2,1λ6-benzoxathiole-1,1,3-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.17 g/mol | CAS Common Chemistry |
| 184.172 g/mol | RDKit | |
| 184.165 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OS(=O)(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NCYNKWQXFADUOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5 °C | CAS Common Chemistry |
| Name | 2-Sulfobenzoic acid cyclic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 0.5457000000000001 | RDKit |
| 0.5457 | RDKit | |
| 0.55 | chempirical lib | |
| Molar Refractivity | 39.043300000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.983029608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 184.17 g/mol. Edit any field — others recompute live.
