2,4-dichloro-5-sulfamoylbenzoic acid

• ChemBase ID: 76750
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-sulfamoylbenzoic acid
• Synonyms: 3-Sulfamoyl-4,6-dichlorobenzoic acid; 5-Aminosulfonyl-2,4-dichlorobenzoic acid; 5-Carboxy-2,4-dichlorobenzenesulfonamide; 5-(Aminosulfonyl)-2,4-dichlorobenzoic Acid; 2,4-Dichloro-5-sulfamoyl benzoic acid; 5-(Aminosulphonyl)-2,4-dichlorobenzoic acid; 2,4-Dichloro-5-sulphamoylbenzoic acid; 2,4-Dichloro-5-sulfamoyl-benzoic acid; 2,4-dichloro-5-sulfamoylbenzoic acid; 2,4-Dichloro-5-sulfamoylbenzoic acid; 2,4-二氯-5-氨磺酰基苯甲酸

Database IDs

• CAS Number: 2736-23-4
• EC Number: 220-358-3
• MDL Number: MFCD00007931
• PubChem SID: 162041653
• PubChem CID: 17655

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.0717635
• Log P: 1.4449488
• Molar Refractivity: 55.0817 cm^3
• Polarizability: 22.077518 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8004656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1958032

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 230 - 232°C; 230-232°C dec.; 232-234°C
• Partition Coefficient: 0.994
• Hydrophobicity(logP): 1.108

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: DG8100000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - D435980

2,4-Dichloro-5-sulfamoylbenzoic Acid is a chlorinated sulfamoylbenzoic acid with diuretic acid.

REFERENCES

• Shani, J. et al.: Pharmacology, 26, 172 (1983)
• Lebedev, A.A. et al.: Khim.-Farm. Zhur., 19, 1205 (1983)