3-chloro-2-fluoro-5-sulfamoylbenzoic acid

• ChemBase ID: 240187
• Molecular Formular: C7H5ClFNO4S
• Molecular Mass: 253.6353032
• Monoisotopic Mass: 252.96118455
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)F)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(cc(c1F)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5ClFNO4S/c8-5-2-3(15(10,13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
• InChIKey: ZRANYBQAFZQAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 3-chloro-2-fluoro-5-sulfamoylbenzoic acid
• Synonyms: 3-chloro-2-fluoro-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD22565856
• PubChem SID: 164296097
• PubChem CID: 71756491

CALCULATED PROPERTIES

• Acid pKa: 2.7895596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6664133
• LogD (pH = 7.4): -2.517705
• Log P: 0.9836061
• Molar Refractivity: 50.4933 cm^3
• Polarizability: 19.927755 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%