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Molecule
3-Aminobenzenesulfonamide
CAS: 98-18-0 · C6H8N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-18-0
- Molecular Formula
- C6H8N2O2S
- Molecular Mass
- 172.21 g/mol
Identifiers
CAS Registry Number
98-18-0
SMILES
Nc1cccc(S(N)(=O)=O)c1
InChI Key
JPVKCHIPRSQDKL-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
Names and Synonyms
- 3-Aminobenzenesulfonamide Systematic Name
- Benzenesulfonamide, 3-amino- Synonym
- Metanilamide Synonym
- 3-Aminobenzenesulfonamide Synonym
- m-Aminobenzenesulfonamide Synonym
- 3-Aminosulfonylaniline Synonym
- m-Sulfamoylaniline Synonym
- NSC 7542 Synonym
- 3-Sulfamoylaniline Synonym
- 3-Sulfamoylphenylamine Synonym
- 3-Aminobenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.21 g/mol | CAS Common Chemistry |
| 172.20900000000003 g/mol | RDKit | |
| 172.209 g/mol | RDKit | |
| 172.202 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JPVKCHIPRSQDKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | 3-Aminobenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.18 Ų | RDKit |
| LogP | -0.08379999999999976 | RDKit |
| -0.0838 | RDKit | |
| Molar Refractivity | 42.2276 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.030648496 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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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 = 172.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2S.
