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Molecule
2-Sulfobenzoic Acid
CAS: 632-25-7 · C7H6O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 632-25-7
- Molecular Formula
- C7H6O5S
- Molecular Mass
- 202.19 g/mol
Identifiers
CAS Registry Number
632-25-7
SMILES
O=C(O)c1ccccc1S(=O)(=O)O
InChI Key
ZMPRRFPMMJQXPP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
Names and Synonyms
- 2-Sulfobenzoic Acid Systematic Name
- Benzoic acid, 2-sulfo- Synonym
- Benzoic acid, o-sulfo- Synonym
- 2-Sulfobenzoic acid Synonym
- o-Sulfobenzoic acid Synonym
- o-Carboxybenzenesulfonic acid Synonym
- 2-Carboxybenzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.19 g/mol | CAS Common Chemistry |
| 202.18699999999995 g/mol | RDKit | |
| 202.187 g/mol | RDKit | |
| 202.18 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMPRRFPMMJQXPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C | CAS Common Chemistry |
| Name | 2-Sulfobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 0.6315000000000001 | RDKit |
| 0.6315 | RDKit | |
| Molar Refractivity | 43.21590000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.993594292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 202.19 g/mol. Edit any field — others recompute live.
