4-(chlorosulfonyl)-3-fluorobenzoic acid

• ChemBase ID: 283420
• Molecular Formular: C7H4ClFO4S
• Molecular Mass: 238.6206632
• Monoisotopic Mass: 237.95028551
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)F)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)6-2-1-4(7(10)11)3-5(6)9/h1-3H,(H,10,11)
• InChIKey: BFEPIUXQMZTCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-3-fluorobenzoic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-3-fluorobenzoic acid
• Synonyms: 4-(chlorosulfonyl)-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD19201165
• PubChem SID: 180668951
• PubChem CID: 11310971

CALCULATED PROPERTIES

• Acid pKa: 3.1727993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5829684
• LogD (pH = 7.4): -1.7302719
• Log P: 1.7198337
• Molar Refractivity: 47.7248 cm^3
• Polarizability: 18.734926 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%