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

• ChemBase ID: 286127
• Molecular Formular: C8H6ClFO4S
• Molecular Mass: 252.6472432
• Monoisotopic Mass: 251.96593557
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)F)C)Cl
• Canonical SMILES: Fc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6ClFO4S/c1-4-6(8(11)12)2-5(10)3-7(4)15(9,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: SYQWEIHPRPCSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17282809
• PubChem SID: 180671658
• PubChem CID: 63048407

CALCULATED PROPERTIES

• Acid pKa: 3.3180795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.067570925
• LogD (pH = 7.4): -1.1889534
• Log P: 2.2332551
• Molar Refractivity: 52.766 cm^3
• Polarizability: 20.45979 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%