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Molecule
5-(Aminosulfonyl)-4-Chloro-2-Hydroxybenzoic Acid
CAS: 14556-98-0 · C7H6ClNO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14556-98-0
- Molecular Formula
- C7H6ClNO5S
- Molecular Mass
- 251.65 g/mol
Identifiers
CAS Registry Number
14556-98-0
SMILES
NS(=O)(=O)c1cc(C(=O)O)c(O)cc1Cl
InChI Key
FHNZKRYMWHCXME-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)
Names and Synonyms
- 5-(Aminosulfonyl)-4-Chloro-2-Hydroxybenzoic Acid Synonym
- Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-hydroxy- Synonym
- Salicylic acid, 4-chloro-5-sulfamoyl- Synonym
- 5-(Aminosulfonyl)-4-chloro-2-hydroxybenzoic acid Synonym
- BE 1070 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.65 g/mol | CAS Common Chemistry |
| 251.647 g/mol | RDKit | |
| 251.637 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=C(Cl)C=C1O)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FHNZKRYMWHCXME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-4-chloro-2-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.69000000000001 Ų | RDKit |
| 117.69 Ų | RDKit | |
| LogP | 0.39120000000000027 | RDKit |
| 0.3912 | RDKit | |
| Molar Refractivity | 51.44930000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.965520972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 251.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO5S.
