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3-Aminobenzenesulfonamide
CAS: 98-18-0 | C6H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-18-0
Molecular Formula:
C6H8N2O2S
Molecular Mass:
172.21 g/mol
Names and Synonyms:
3-Aminobenzenesulfonamide
Benzenesulfonamide, 3-amino-
Metanilamide
3-Aminobenzenesulfonamide
m-Aminobenzenesulfonamide
3-Aminosulfonylaniline
m-Sulfamoylaniline
NSC 7542
3-Sulfamoylaniline
3-Sulfamoylphenylamine
3-Aminobenzene-1-sulfonamide
Identifiers:
SMILES:
Nc1cccc(S(N)(=O)=O)c1
InChI:
InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
Key Properties
Melting Point
139-141 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.21 g/mol | CAS Common Chemistry |
| 172.20900000000003 g/mol | RDKit | |
| 172.030648496 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.2276 | RDKit |
