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3-Amino-N-Ethyl-4-Hydroxybenzenesulfonamide
CAS: 41606-61-5 | C8H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41606-61-5
Molecular Formula:
C8H12N2O3S
Molecular Mass:
216.26 g/mol
Names and Synonyms:
3-Amino-N-Ethyl-4-Hydroxybenzenesulfonamide
Benzenesulfonamide, 3-amino-N-ethyl-4-hydroxy-
Metanilamide, N-ethyl-4-hydroxy-
1-Phenol-4-sulfonamide, 2-amino-N-ethyl-
3-Amino-N-ethyl-4-hydroxybenzenesulfonamide
3-Amino-N-ethyl-4-hydroxybenzene-1-sulfonamide
Identifiers:
SMILES:
CCNS(=O)(=O)c1ccc(O)c(N)c1
InChI:
InChI=1S/C8H12N2O3S/c1-2-10-14(12,13)6-3-4-8(11)7(9)5-6/h3-5,10-11H,2,9H2,1H3
Key Properties
Melting Point
128 °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 | 216.26 g/mol | CAS Common Chemistry |
| 216.262 g/mol | RDKit | |
| 216.056863244 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NCC)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O3S/c1-2-10-14(12,13)6-3-4-8(11)7(9)5-6/h3-5,10-11H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPRBDAGIOLBTPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 3-Amino-N-ethyl-4-hydroxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.27259999999999973 | RDKit |
| Molar Refractivity | 53.381700000000016 | RDKit |
