4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 242787
• Molecular Formular: C8H4ClF3O4S
• Molecular Mass: 288.6281696
• Monoisotopic Mass: 287.94709195
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(C(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClF3O4S/c9-17(15,16)4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: XLFHWFRZFVYVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid
• Synonyms: 4-(chlorosulfonyl)-2-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD22578515
• PubChem SID: 164298697
• PubChem CID: 71757083

CALCULATED PROPERTIES

• Acid pKa: 2.5005577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4325921
• LogD (pH = 7.4): -1.05635
• Log P: 2.4549801
• Molar Refractivity: 53.4821 cm^3
• Polarizability: 20.419117 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%