3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate

• ChemBase ID: 797963
• Molecular Formular: C11H9F3O3S
• Molecular Mass: 278.2475696
• Monoisotopic Mass: 278.02244981
• SMILES: C(S(=O)(=O)OC1=Cc2ccccc2CC1)(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)OC1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2
• InChIKey: WVJWMRGYVRVPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 3,4-dihydronaphthalen-2-yl trifluoromethanesulfonate
• Synonyms: Trifluoro-methanesulfonic acid 3,4-dihydro-naphthalen-2-yl ester

Database IDs

• CAS Number: 143139-14-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8337998
• LogD (pH = 7.4): 3.8337998
• Log P: 3.8337998
• Molar Refractivity: 59.906 cm^3
• Polarizability: 22.884052 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%