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Molecule
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
Identifiers
CAS Registry Number
40306-75-0
SMILES
CC(O)=Nc1cc(S(=O)(=O)O)cc(N)c1O
InChI Key
SFUJTLIHMWZDTL-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(Acetylamino)-5-Amino-4-Hydroxybenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 3-(acetylamino)-5-amino-4-hydroxy- Synonym
- 3-(Acetylamino)-5-amino-4-hydroxybenzenesulfonic acid Synonym
- 6-(Acetylamino)-2-aminophenol-4-sulfonic acid Synonym
- 6-Acetylamino-2-amino-1-hydroxybenzene-4-sulfonic acid Synonym
- 3-(Acetylamino)-2-hydroxyaniline-5-sulfonic acid Synonym
- 3-Acetamido-5-amino-4-hydroxybenzenesulfonic acid Synonym
- 6-(Acetylamino)-2-amino-4-sulfophenol Synonym
- 3-Acetamido-2-hydroxyaniline-5-sulfonic acid Synonym
- 6-Acetamido-2-aminophenol-4-sulfonic acid Synonym
- NSC 229313 Synonym
- 3-Amino-5-acetamido-4-hydroxybenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.24 g/mol | CAS Common Chemistry |
| 246.24399999999997 g/mol | RDKit | |
| 246.244 g/mol | RDKit | |
| 246.237 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 246.03104242 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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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 = 246.24 g/mol. Edit any field — others recompute live.
