4-trifluoromethanesulfonylbenzene-1-thiol

• ChemBase ID: 285766
• Molecular Formular: C7H5F3O2S2
• Molecular Mass: 242.2386096
• Monoisotopic Mass: 241.96830606
• SMILES: S(=O)(=O)(C(F)(F)F)c1ccc(S)cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)S)(F)F
• InChI: InChI=1S/C7H5F3O2S2/c8-7(9,10)14(11,12)6-3-1-5(13)2-4-6/h1-4,13H
• InChIKey: KPCIEOCEYIZTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-trifluoromethanesulfonylbenzene-1-thiol
• IUPAC Traditional name: 4-trifluoromethanesulfonylbenzenethiol
• Synonyms: 4-(trifluoromethane)sulfonylbenzene-1-thiol

Database IDs

• MDL Number: MFCD12174234
• PubChem SID: 180671297
• PubChem CID: 43455232

CALCULATED PROPERTIES

• Acid pKa: 4.647846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2085528
• LogD (pH = 7.4): 1.6082004
• Log P: 3.0151722
• Molar Refractivity: 47.9014 cm^3
• Polarizability: 18.861216 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%