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2-Sulfobenzoic Acid Cyclic Anhydride
CAS: 81-08-3 | C7H4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-08-3
Molecular Formula:
C7H4O4S
Molecular Mass:
184.17 g/mol
Names and Synonyms:
2-Sulfobenzoic Acid Cyclic Anhydride
3H-2,1-Benzoxathiol-3-one, 1,1-dioxide
Benzoic acid, o-sulfo-, cyclic anhydride
o-Sulfobenzoic acid, cyclic anhydride
Benzoic acid, 2-sulfo-, cyclic anhydride
o-Sulfobenzoic anhydride
o-Sulfobenzoic acid anhydride
2-Sulfobenzoic anhydride
2-Sulfobenzoic acid cyclic anhydride
2-Sulfobenzoic acid cycloanhydride
NSC 11208
NSC 49162
1,3-Dihydro-2,1λ6-benzoxathiole-1,1,3-trione
Identifiers:
SMILES:
O=C1OS(=O)(=O)c2ccccc21
InChI:
InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
Key Properties
Melting Point
129.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.17 g/mol | CAS Common Chemistry |
| 184.172 g/mol | RDKit | |
| 183.983029608 g/mol | RDKit | |
| 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 |
| LogP | 0.5457000000000001 | RDKit |
| Molar Refractivity | 39.043300000000016 | RDKit |
