3-(chlorosulfonyl)-5-fluoro-4-methylbenzoic acid

• ChemBase ID: 258894
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)F)C)Cl
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6ClFO4S/c1-4-6(10)2-5(8(11)12)3-7(4)15(9,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: DIXGDMOYQRKMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-5-fluoro-4-methylbenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-5-fluoro-4-methylbenzoic acid
• Synonyms: 3-(chlorosulfonyl)-5-fluoro-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD09048176
• PubChem SID: 164314804
• PubChem CID: 16775741

CALCULATED PROPERTIES

• Acid pKa: 3.6819067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41696945
• LogD (pH = 7.4): -1.0794173
• Log P: 2.2332551
• Molar Refractivity: 52.766 cm^3
• Polarizability: 20.460299 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%