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Molecule
2-Chlorobenzenesulfonamide
CAS: 6961-82-6 · C6H6ClNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6961-82-6
- Molecular Formula
- C6H6ClNO2S
- Molecular Mass
- 191.64 g/mol
Identifiers
CAS Registry Number
6961-82-6
SMILES
NS(=O)(=O)c1ccccc1Cl
InChI Key
JCCBZCMSYUSCFM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
Names and Synonyms
- 2-Chlorobenzenesulfonamide Systematic Name
- Benzenesulfonamide, 2-chloro- Synonym
- Benzenesulfonamide, o-chloro- Synonym
- 2-Chlorobenzenesulfonamide Synonym
- o-Chlorobenzenesulfonamide Synonym
- A 4097 Synonym
- 2-Chlorophenylsulfonamide Synonym
- 2-Chlorobenzensulfonamide Synonym
- NSC 62927 Synonym
- 2-Chlorobenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.64 g/mol | CAS Common Chemistry |
| 191.63899999999998 g/mol | RDKit | |
| 191.639 g/mol | RDKit | |
| 191.629 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JCCBZCMSYUSCFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Chlorobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 0.9874000000000002 | RDKit |
| 0.9874 | RDKit | |
| Molar Refractivity | 42.82520000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.980777112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 191.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClNO2S.
