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Benzenesulfonic Acid
CAS: 98-11-3 | C6H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-11-3
Molecular Formula:
C6H6O3S
Molecular Mass:
158.18 g/mol
Names and Synonyms:
Benzenesulfonic Acid
Benzenesulfonic acid
Phenylsulfonic acid
Besylic acid
Benzenemonosulfonic acid
17-120A
Benzenesulfonic acid (surfactant)
BSA
Benzensulfonic acid
BW 70
Alkylbenzenesulfonate
1: PN: WO2020008043 SEQID: 105 claimed sequence
Identifiers:
SMILES:
O=S(=O)(O)c1ccccc1
InChI:
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
Key Properties
Melting Point
65 °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 | 158.18 g/mol | CAS Common Chemistry |
| 158.178 g/mol | RDKit | |
| 158.003765052 g/mol | RDKit | |
| 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 |
| LogP | 0.9333000000000001 | RDKit |
| Molar Refractivity | 36.25660000000001 | RDKit |
