3-(3-fluoro-4-methoxybenzenesulfonyl)propanenitrile

• ChemBase ID: 95946
• Molecular Formular: C10H10FNO3S
• Molecular Mass: 243.2547032
• Monoisotopic Mass: 243.03654241
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)F)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C10H10FNO3S/c1-15-10-4-3-8(7-9(10)11)16(13,14)6-2-5-12/h3-4,7H,2,6H2,1H3
• InChIKey: SOZFFCAXAYITTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09901712
• PubChem SID: 162082595
• PubChem CID: 24220790

CALCULATED PROPERTIES

• Acid pKa: 18.00148
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7237192
• LogD (pH = 7.4): 0.7237192
• Log P: 0.7237192
• Molar Refractivity: 56.4215 cm^3
• Polarizability: 22.151485 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant