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Molecule
Benzenesulfonyl Chloride
CAS: 98-09-9 · C6H5ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-09-9
- Molecular Formula
- C6H5ClO2S
- Molecular Mass
- 176.62 g/mol
Identifiers
CAS Registry Number
98-09-9
SMILES
O=S(=O)(Cl)c1ccccc1
InChI Key
CSKNSYBAZOQPLR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzenesulfonyl Chloride Common Name
- Benzenesulfonyl chloride Synonym
- Benzene sulfochloride Synonym
- Benzenesulfonic chloride Synonym
- Phenylsulfonyl chloride Synonym
- NSC 2864 Synonym
- Benzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 14.5 °C | CAS Common Chemistry |
| Molecular Mass | 176.62 g/mol | CAS Common Chemistry |
| 176.62400000000002 g/mol | RDKit | |
| 176.624 g/mol | RDKit | |
| 176.614 g/mol | chempirical lib | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3842 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzenesulfonyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=CSKNSYBAZOQPLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6141 | RDKit |
| Molar Refractivity | 39.480800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.96987808 g/mol | RDKit |
| Boiling Point | 120 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 176.62 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
