[3,5-bis(trifluoromethyl)phenyl]methyl methanesulfonate

• ChemBase ID: 94712
• Molecular Formular: C10H8F6O3S
• Molecular Mass: 322.2241392
• Monoisotopic Mass: 322.00983444
• SMILES: O(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)S(=O)(=O)C
• Canonical SMILES: FC(c1cc(COS(=O)(=O)C)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C10H8F6O3S/c1-20(17,18)19-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,5H2,1H3
• InChIKey: ZPWKYNJFFAWNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]methyl methanesulfonate
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]methyl methanesulfonate
• Synonyms: 3,5-Bis(trifluoromethyl)benzyl methanesulphonate 98%

Database IDs

• CAS Number: 183551-51-1
• MDL Number: MFCD04972851
• PubChem SID: 162081366
• PubChem CID: 18387265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8977573
• LogD (pH = 7.4): 2.8977573
• Log P: 2.8977573
• Molar Refractivity: 57.5738 cm^3
• Polarizability: 21.864359 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant