3-chloro-5-(chlorosulfonyl)-2,4-difluorobenzoic acid

• ChemBase ID: 247235
• Molecular Formular: C7H2Cl2F2O4S
• Molecular Mass: 291.0561864
• Monoisotopic Mass: 289.90189134
• SMILES: c1(S(=O)(=O)Cl)c(c(c(c(c1)C(=O)O)F)Cl)F
• Canonical SMILES: OC(=O)c1cc(c(c(c1F)Cl)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H2Cl2F2O4S/c8-4-5(10)2(7(12)13)1-3(6(4)11)16(9,14)15/h1H,(H,12,13)
• InChIKey: KCGJIJAMKVYHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(chlorosulfonyl)-2,4-difluorobenzoic acid
• IUPAC Traditional name: 3-chloro-5-(chlorosulfonyl)-2,4-difluorobenzoic acid
• Synonyms: 3-chloro-5-(chlorosulfonyl)-2,4-difluorobenzoic acid

Database IDs

• PubChem SID: 164303145
• PubChem CID: 71758174

CALCULATED PROPERTIES

• Acid pKa: 2.9787326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.015339402
• LogD (pH = 7.4): -1.0104822
• Log P: 2.4665804
• Molar Refractivity: 52.746 cm^3
• Polarizability: 20.703604 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%