5-chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid

• ChemBase ID: 255889
• Molecular Formular: C7H3Cl2FO4S
• Molecular Mass: 273.0657232
• Monoisotopic Mass: 271.91131316
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)Cl)F)Cl
• Canonical SMILES: Clc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H3Cl2FO4S/c8-3-1-4(7(11)12)6(10)5(2-3)15(9,13)14/h1-2H,(H,11,12)
• InChIKey: IIBGASARFLHIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid
• Synonyms: 5-chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09048603
• PubChem SID: 164311799
• PubChem CID: 16776156

CALCULATED PROPERTIES

• Acid pKa: 2.7867026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32854354
• LogD (pH = 7.4): -1.1711935
• Log P: 2.3238783
• Molar Refractivity: 52.5296 cm^3
• Polarizability: 20.737215 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%