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Molecule
Benzenesulfonic Acid
CAS: 98-11-3 · C6H6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-11-3
- Molecular Formula
- C6H6O3S
- Molecular Mass
- 158.18 g/mol
Identifiers
CAS Registry Number
98-11-3
SMILES
O=S(=O)(O)c1ccccc1
InChI Key
SRSXLGNVWSONIS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
Names and Synonyms
- Benzenesulfonic Acid Common Name
- Benzenesulfonic acid Synonym
- Phenylsulfonic acid Synonym
- Besylic acid Synonym
- Benzenemonosulfonic acid Synonym
- 17-120A Synonym
- Benzenesulfonic acid (surfactant) Synonym
- BSA Synonym
- Benzensulfonic acid Synonym
- BW 70 Synonym
- Alkylbenzenesulfonate Synonym
- 1: PN: WO2020008043 SEQID: 105 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.178 g/mol | RDKit | |
| 158.171 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzenesulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SRSXLGNVWSONIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Benzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.9333000000000001 | RDKit |
| 0.9333 | RDKit | |
| 1.0 | chempirical lib | |
| Molar Refractivity | 36.25660000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.003765052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 158.18 g/mol. Edit any field — others recompute live.
