4-chloro-2-fluoro-5-sulfamoylbenzoic acid

• ChemBase ID: 94238
• Molecular Formular: C7H5ClFNO4S
• Molecular Mass: 253.6353032
• Monoisotopic Mass: 252.96118455
• SMILES: OC(=O)c1cc(c(cc1F)Cl)S(=O)(=O)N
• Canonical SMILES: OC(=O)c1cc(c(cc1F)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5ClFNO4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: FDPTZONHYRXKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 4-chloro-2-fluoro-5-sulfamoylbenzoic acid
• Synonyms: 2-Fluoro-4-chloro-5-sulfamoyl benzoic acid; 4-Chloro-2-fluoro-5-sulphamoylbenzoic acid; 4-Chloro-2-fluoro-5-sulfaMoylbenzoic acid

Database IDs

• CAS Number: 4793-22-0
• MDL Number: MFCD03265327
• PubChem SID: 162080893
• PubChem CID: 12462572

CALCULATED PROPERTIES

• Acid pKa: 3.020642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4603158
• LogD (pH = 7.4): -2.5054371
• Log P: 0.9836061
• Molar Refractivity: 50.4933 cm^3
• Polarizability: 19.933025 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%