3-[(difluoromethyl)sulfanyl]benzamide

• ChemBase ID: 93136
• Molecular Formular: C8H7F2NOS
• Molecular Mass: 203.2090864
• Monoisotopic Mass: 203.02164129
• SMILES: S(c1cc(ccc1)C(=O)N)C(F)F
• Canonical SMILES: FC(Sc1cccc(c1)C(=O)N)F
• InChI: InChI=1S/C8H7F2NOS/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H2,11,12)
• InChIKey: OWDXYDAZMDKZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01631480
• PubChem SID: 162079821
• PubChem CID: 2774161

CALCULATED PROPERTIES

• Acid pKa: 14.159766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.511657
• LogD (pH = 7.4): 2.5116572
• Log P: 2.5116572
• Molar Refractivity: 48.0731 cm^3
• Polarizability: 17.60968 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench