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Molecule
5-(Aminosulfonyl)-2-Chlorobenzoic Acid
CAS: 97-04-1 · C7H6ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-04-1
- Molecular Formula
- C7H6ClNO4S
- Molecular Mass
- 235.65 g/mol
Identifiers
CAS Registry Number
97-04-1
SMILES
NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChI Key
LWDSANAOYPHQAW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)
Names and Synonyms
- 5-(Aminosulfonyl)-2-Chlorobenzoic Acid Systematic Name
- Benzoic acid, 5-(aminosulfonyl)-2-chloro- Synonym
- Benzoic acid, 2-chloro-5-sulfamoyl- Synonym
- 5-(Aminosulfonyl)-2-chlorobenzoic acid Synonym
- 2-Chloro-5-sulfamoylbenzoic acid Synonym
- 2-Chloro-5-aminosulfonylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.65 g/mol | CAS Common Chemistry |
| 235.64799999999997 g/mol | RDKit | |
| 235.648 g/mol | RDKit | |
| 235.638 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1Cl)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LWDSANAOYPHQAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-2-chlorobenzoic 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 | 0.6856000000000002 | RDKit |
| 0.6856 | RDKit | |
| Molar Refractivity | 49.7845 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...
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200 ppm
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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.
