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Molecule
2-Methylbenzenesulfonamide
CAS: 88-19-7 · C7H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-19-7
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
88-19-7
SMILES
Cc1ccccc1S(N)(=O)=O
InChI Key
YCMLQMDWSXFTIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
Names and Synonyms
- 2-Methylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 2-methyl- Synonym
- o-Toluenesulfonamide Synonym
- 2-Methylbenzenesulfonamide Synonym
- o-Methylbenzenesulfonamide Synonym
- Toluene-2-sulfonamide Synonym
- o-Toluenesulfamide Synonym
- 2-Tolylsulfonamide Synonym
- NSC 2185 Synonym
- 2-Methylphenylsulfonamide Synonym
- 2-Methylbenzenesulfonimidic acid Synonym
- 2-Methylbenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.221 g/mol | RDKit | |
| 171.214 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YCMLQMDWSXFTIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.3 °C | CAS Common Chemistry |
| Name | 2-Methylbenzenesulfonamide | 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 | 0.6424200000000001 | RDKit |
| 0.6424 | RDKit | |
| Molar Refractivity | 42.55220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.035399528 g/mol | RDKit |
| Boiling Point | 214 °C @ 9.98 Torr | CAS Common Chemistry |
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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| 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 = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
