2-(3-fluoro-4-methoxybenzenesulfonyl)acetonitrile

• ChemBase ID: 95964
• Molecular Formular: C9H8FNO3S
• Molecular Mass: 229.2281232
• Monoisotopic Mass: 229.02089234
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C9H8FNO3S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6H,5H2,1H3
• InChIKey: UKQLDLRIUTTYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxybenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluoro-4-methoxybenzenesulfonyl)acetonitrile
• Synonyms: [3-Fluoro-4-methoxyphenyl)sulphonyl]acetonitrile; 4-[(Cyanomethyl)sulphonyl]-2-fluoroanisole; 2-((3-fluoro-4-methoxyphenyl)sulfonyl)acetonitrile

Database IDs

• MDL Number: MFCD09901714
• PubChem SID: 162082613
• PubChem CID: 24220792

CALCULATED PROPERTIES

• Acid pKa: 8.719917
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7908237
• LogD (pH = 7.4): 0.7708183
• Log P: 0.7910849
• Molar Refractivity: 51.5561 cm^3
• Polarizability: 20.335876 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant