3-[(difluoromethyl)sulfanyl]thiophene-2-carboxylic acid

• ChemBase ID: 271755
• Molecular Formular: C6H4F2O2S2
• Molecular Mass: 210.2215664
• Monoisotopic Mass: 209.96207781
• SMILES: c1(c(SC(F)F)ccs1)C(=O)O
• Canonical SMILES: FC(Sc1ccsc1C(=O)O)F
• InChI: InChI=1S/C6H4F2O2S2/c7-6(8)12-3-1-2-11-4(3)5(9)10/h1-2,6H,(H,9,10)
• InChIKey: ONSJSDSGEMOCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(difluoromethyl)sulfanyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(difluoromethyl)sulfanyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(difluoromethyl)sulfanyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD18089420
• PubChem SID: 164327665
• PubChem CID: 50990499

CALCULATED PROPERTIES

• Acid pKa: 3.2437942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99542695
• LogD (pH = 7.4): -0.2059315
• Log P: 3.231481
• Molar Refractivity: 43.1408 cm^3
• Polarizability: 16.049135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%