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Molecule
3-Amino-5-Chloro-2-Hydroxybenzenesulfonic Acid
CAS: 88-23-3 · C6H6ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-23-3
- Molecular Formula
- C6H6ClNO4S
- Molecular Mass
- 223.64 g/mol
Identifiers
CAS Registry Number
88-23-3
SMILES
Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChI Key
YCTAOQGPWNTYJE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)
Names and Synonyms
- 3-Amino-5-Chloro-2-Hydroxybenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3-amino-5-chloro-2-hydroxy- Synonym
- Metanilic acid, 5-chloro-2-hydroxy- Synonym
- 1-Phenol-2-sulfonic acid, 6-amino-4-chloro- Synonym
- 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid Synonym
- 6-Amino-4-chloro-1-phenol-2-sulfonic acid Synonym
- 2-Amino-4-chlorophenol-6-sulfonic acid Synonym
- 2-Hydroxy-3-amino-5-chlorobenzenesulfonic acid Synonym
- 2-Amino-4-chloro-6-sulfophenol Synonym
- 4-Chloro-2-aminophenol-6-sulfonic acid Synonym
- 5-Chloro-2-hydroxymetanilic acid Synonym
- 1-Amino-5-chloro-2-hydroxy-3-benzenesulfonic acid Synonym
- 6-Amino-4-chlorophenol-2-sulfonic acid Synonym
- NSC 7539 Synonym
- 3-Amino-5-chloro-2-hydroxybenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.64 g/mol | CAS Common Chemistry |
| 223.637 g/mol | RDKit | |
| 223.627 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(Cl)C=C(N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YCTAOQGPWNTYJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 0.8745 | RDKit |
| 0.92 | chempirical lib | |
| Molar Refractivity | 47.34380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.970606352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 223.64 g/mol. Edit any field — others recompute live.
