6-cyanonaphthalen-2-yl trifluoromethanesulfonate

• ChemBase ID: 797962
• Molecular Formular: C12H6F3NO3S
• Molecular Mass: 301.2411496
• Monoisotopic Mass: 301.00204872
• SMILES: C(S(=O)(=O)Oc1ccc2c(ccc(c2)C#N)c1)(F)(F)F
• Canonical SMILES: N#Cc1ccc2c(c1)ccc(c2)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C12H6F3NO3S/c13-12(14,15)20(17,18)19-11-4-3-9-5-8(7-16)1-2-10(9)6-11/h1-6H
• InChIKey: HCBCJAFWOBCSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyanonaphthalen-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 6-cyanonaphthalen-2-yl trifluoromethanesulfonate
• Synonyms: Trifluoro-methanesulfonic acid 6-cyano-naphthalen-2-yl ester

Database IDs

• CAS Number: 145369-29-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.029529
• LogD (pH = 7.4): 4.029529
• Log P: 4.029529
• Molar Refractivity: 63.4136 cm^3
• Polarizability: 25.687582 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%