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3-(Acetylamino)-5-Amino-4-Hydroxybenzenesulfonic Acid
CAS: 40306-75-0 | C8H10N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40306-75-0
Molecular Formula:
C8H10N2O5S
Molecular Mass:
246.24 g/mol
Names and Synonyms:
3-(Acetylamino)-5-Amino-4-Hydroxybenzenesulfonic Acid
Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy-
3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid
6-(Acetylamino)-2-aminophenol-4-sulfonic acid
6-Acetylamino-2-amino-1-hydroxybenzene-4-sulfonic acid
3-(Acetylamino)-2-hydroxyaniline-5-sulfonic acid
3-Acetamido-5-amino-4-hydroxybenzenesulfonic acid
6-(Acetylamino)-2-amino-4-sulfophenol
3-Acetamido-2-hydroxyaniline-5-sulfonic acid
6-Acetamido-2-aminophenol-4-sulfonic acid
NSC 229313
3-Amino-5-acetamido-4-hydroxybenzene-1-sulfonic acid
Identifiers:
SMILES:
CC(O)=Nc1cc(S(=O)(=O)O)cc(N)c1O
InChI:
InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15)
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 | 246.24 g/mol | CAS Common Chemistry |
| 246.24399999999997 g/mol | RDKit | |
| 246.03104242 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(=CC(N)=C1O)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O5S/c1-4(11)10-7-3-5(16(13,14)15)2-6(9)8(7)12/h2-3,12H,9H2,1H3,(H,10,11)(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SFUJTLIHMWZDTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.21 Ų | RDKit |
| LogP | 0.829 | RDKit |
| Molar Refractivity | 57.731600000000014 | RDKit |
