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

• ChemBase ID: 286124
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)C)F)Cl
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C8H6ClFO4S/c1-4-2-5(8(11)12)3-6(7(4)10)15(9,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: LJWWWHXBINZZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817595
• PubChem SID: 180671655
• PubChem CID: 50998482

CALCULATED PROPERTIES

• Acid pKa: 3.912126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6392455
• LogD (pH = 7.4): -0.9740292
• Log P: 2.2332551
• Molar Refractivity: 52.766 cm^3
• Polarizability: 20.459837 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%