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4-Amino-3-Hydroxy-N,N-Dimethylbenzenesulfonamide
CAS: 41608-75-7 | C8H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41608-75-7
Molecular Formula:
C8H12N2O3S
Molecular Mass:
216.26 g/mol
Names and Synonyms:
4-Amino-3-Hydroxy-N,N-Dimethylbenzenesulfonamide
Benzenesulfonamide, 4-amino-3-hydroxy-N,N-dimethyl-
1-Phenol-3-sulfonamide, 6-amino-N,N-dimethyl-
4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide
Identifiers:
SMILES:
CN(C)S(=O)(=O)c1ccc(N)c(O)c1
InChI:
InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-7(9)8(11)5-6/h3-5,11H,9H2,1-2H3
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 | 216.26 g/mol | CAS Common Chemistry |
| 216.262 g/mol | RDKit | |
| 216.056863244 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(N)C(O)=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-7(9)8(11)5-6/h3-5,11H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYGLTUZWWALEFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.63000000000001 Ų | RDKit |
| LogP | 0.22470000000000007 | RDKit |
| Molar Refractivity | 53.392000000000024 | RDKit |
