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Molecule
3-Amino-4-Hydroxy-N-Methylbenzenesulfonamide
CAS: 80-23-9 · C7H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-23-9
- Molecular Formula
- C7H10N2O3S
- Molecular Mass
- 202.24 g/mol
Identifiers
CAS Registry Number
80-23-9
SMILES
CNS(=O)(=O)c1ccc(O)c(N)c1
InChI Key
NFNLMGYLSDEJKS-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,9-10H,8H2,1H3
Names and Synonyms
- 3-Amino-4-Hydroxy-N-Methylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl- Synonym
- Metanilamide, 4-hydroxy-N1-methyl- Synonym
- Metanilamide, 4-hydroxy-N-methyl- Synonym
- 1-Phenol-4-sulfonamide, 2-amino-N-methyl- Synonym
- 3-Amino-4-hydroxy-N-methylbenzenesulfonamide Synonym
- 2-Amino-N-methyl-1-phenol-4-sulfonamide Synonym
- 2-Aminophenol-4-sulfomethylamide Synonym
- 2-Aminophenol-4-sulfonic acid methylamide Synonym
- 4-Hydroxy-N1-methylmetanilamide Synonym
- 2-Amino-4-(methylsulfamoyl)phenol Synonym
- 3-Amino-4-hydroxy-N-methylbenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.24 g/mol | CAS Common Chemistry |
| 202.23499999999999 g/mol | RDKit | |
| 202.235 g/mol | RDKit | |
| 202.228 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O3S/c1-9-13(11,12)5-2-3-7(10)6(8)4-5/h2-4,9-10H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFNLMGYLSDEJKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 3-Amino-4-hydroxy-N-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | -0.11750000000000027 | RDKit |
| -0.1175 | RDKit | |
| Molar Refractivity | 48.76470000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 202.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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 = 202.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O3S.
