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

• ChemBase ID: 239294
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)F)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(cc(c1F)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClFO4S/c1-4-2-5(15(9,13)14)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: MQFPOGZSQQUWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378716
• PubChem SID: 164295204
• PubChem CID: 71756379

CALCULATED PROPERTIES

• Acid pKa: 2.9632049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26273614
• LogD (pH = 7.4): -1.2455447
• Log P: 2.2332551
• Molar Refractivity: 52.766 cm^3
• Polarizability: 20.45936 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%