2-[4-(trifluoromethoxy)benzenesulfonyl]acetonitrile

• ChemBase ID: 98326
• Molecular Formular: C9H6F3NO3S
• Molecular Mass: 265.2090496
• Monoisotopic Mass: 265.00204872
• SMILES: S(=O)(=O)(c1ccc(cc1)OC(F)(F)F)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO3S/c10-9(11,12)16-7-1-3-8(4-2-7)17(14,15)6-5-13/h1-4H,6H2
• InChIKey: AWXPHHFMCOJVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)benzenesulfonyl]acetonitrile
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)benzenesulfonyl]acetonitrile
• Synonyms: 4-(Trifluoromethoxy)benzenesulphonylacetonitrile 98%

Database IDs

• MDL Number: MFCD00129454
• PubChem SID: 162084772
• PubChem CID: 2777212

CALCULATED PROPERTIES

• Acid pKa: 16.634398
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2371657
• LogD (pH = 7.4): 2.2371657
• Log P: 2.2371657
• Molar Refractivity: 47.9468 cm^3
• Polarizability: 20.159039 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful