2-[4-(chlorosulfonyl)-2-fluorophenoxy]acetic acid

• ChemBase ID: 266944
• Molecular Formular: C8H6ClFO5S
• Molecular Mass: 268.6466432
• Monoisotopic Mass: 267.96085019
• SMILES: S(=O)(=O)(c1cc(c(OCC(=O)O)cc1)F)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClFO5S/c9-16(13,14)5-1-2-7(6(10)3-5)15-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: HYCOQXUHGCEQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chlorosulfonyl)-2-fluorophenoxy]acetic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-2-fluorophenoxyacetic acid
• Synonyms: 2-[4-(chlorosulfonyl)-2-fluorophenoxy]acetic acid

Database IDs

• MDL Number: MFCD09928598
• PubChem SID: 164322854
• PubChem CID: 24690430

CALCULATED PROPERTIES

• Acid pKa: 2.2495582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6845726
• LogD (pH = 7.4): -2.1366355
• Log P: 1.3825629
• Molar Refractivity: 53.0164 cm^3
• Polarizability: 21.321918 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.539

Product Information

• Purity: 95%