3-[(difluoromethyl)sulfanyl]benzoic acid

• ChemBase ID: 93138
• Molecular Formular: C8H6F2O2S
• Molecular Mass: 204.1938464
• Monoisotopic Mass: 204.00565687
• SMILES: S(c1cc(ccc1)C(=O)O)C(F)F
• Canonical SMILES: FC(Sc1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O2S/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
• InChIKey: PMMXGBDANHYUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(difluoromethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 3-[(difluoromethyl)sulfanyl]benzoic acid
• Synonyms: 3-(Difluoromethylthio)benzoic acid

Database IDs

• CAS Number: 4837-24-5
• MDL Number: MFCD01631522
• PubChem SID: 162079823
• PubChem CID: 2774162

CALCULATED PROPERTIES

• Acid pKa: 3.9267015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7386304
• LogD (pH = 7.4): 0.11900811
• Log P: 3.3185997
• Molar Refractivity: 46.2509 cm^3
• Polarizability: 17.152637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench