5-(chlorosulfonyl)-4-fluoro-2-methylbenzoic acid

• ChemBase ID: 241464
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1cc(c(cc1F)C)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1C)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClFO4S/c1-4-2-6(10)7(15(9,13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: XLUNNSWXXPCVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-4-fluoro-2-methylbenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-4-fluoro-2-methylbenzoic acid
• Synonyms: 5-(chlorosulfonyl)-4-fluoro-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD22578474
• PubChem SID: 164297374
• PubChem CID: 10848451

CALCULATED PROPERTIES

• Acid pKa: 3.7861497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5176812
• LogD (pH = 7.4): -1.0354333
• Log P: 2.2332551
• Molar Refractivity: 52.766 cm^3
• Polarizability: 20.459564 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%