3-(chlorosulfonyl)-2-fluoro-5-methylbenzoic acid

• ChemBase ID: 242773
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)C)F)Cl
• Canonical SMILES: Cc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C8H6ClFO4S/c1-4-2-5(8(11)12)7(10)6(3-4)15(9,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: PDTIQNOMIWVSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-2-fluoro-5-methylbenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-2-fluoro-5-methylbenzoic acid
• Synonyms: 3-(chlorosulfonyl)-2-fluoro-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD22578513
• PubChem SID: 164298683
• PubChem CID: 71757080

CALCULATED PROPERTIES

• Acid pKa: 2.9838843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24398613
• LogD (pH = 7.4): -1.2432188
• Log P: 2.2332551
• Molar Refractivity: 52.766 cm^3
• Polarizability: 20.460115 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%