3-(4-fluorobenzenesulfonyl)propanenitrile

• ChemBase ID: 114655
• Molecular Formular: C9H8FNO2S
• Molecular Mass: 213.2287232
• Monoisotopic Mass: 213.02597772
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C9H8FNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
• InChIKey: LEUZTXMDDQGYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzenesulfonyl)propanenitrile
• IUPAC Traditional name: 3-(4-fluorobenzenesulfonyl)propanenitrile
• Synonyms: 3-[(4-Fluorophenyl)sulfonyl]propanenitrile

Database IDs

• CAS Number: 890091-73-3
• MDL Number: MFCD06496630
• PubChem SID: 162099990
• PubChem CID: 4739600

CALCULATED PROPERTIES

• Acid pKa: 18.014421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88139045
• LogD (pH = 7.4): 0.88139045
• Log P: 0.88139045
• Molar Refractivity: 49.9583 cm^3
• Polarizability: 19.592676 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.833

Product Information

• Purity: 95+%