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Molecule
4-Chloro-3-Sulfamoylbenzoic Acid
CAS: 1205-30-7 · C7H6ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1205-30-7
- Molecular Formula
- C7H6ClNO4S
- Molecular Mass
- 235.65 g/mol
Identifiers
CAS Registry Number
1205-30-7
SMILES
NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChI Key
FHQAWINGVCDTTG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
Names and Synonyms
- 4-Chloro-3-Sulfamoylbenzoic Acid Synonym
- Benzoic acid, 3-(aminosulfonyl)-4-chloro- Synonym
- Benzoic acid, 4-chloro-3-sulfamoyl- Synonym
- 3-(Aminosulfonyl)-4-chlorobenzoic acid Synonym
- 4-Chloro-5-sulfamoylbenzoic acid Synonym
- 3-Sulfamyl-4-chlorobenzoic acid Synonym
- 3-Sulfamoyl-4-chlorobenzoic acid Synonym
- 4-Chloro-3-sulfamoylbenzoic acid Synonym
- 4-Chloro-3-(aminosulfonyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 235.638 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C(=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FHQAWINGVCDTTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260.5-262.0 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Chloro-3-sulfamoylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.46000000000001 Ų | RDKit |
| 97.46 Ų | RDKit | |
| LogP | 0.6856000000000004 | RDKit |
| 0.6856 | RDKit | |
| Molar Refractivity | 49.78450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.970606352 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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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.
External Resources
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MW = 235.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO4S.
