methyl N-{4-[(heptafluoropropyl)sulfanyl]phenyl}carbamate

• ChemBase ID: 281729
• Molecular Formular: C11H8F7NO2S
• Molecular Mass: 351.2405424
• Monoisotopic Mass: 351.01639704
• SMILES: C(C(Sc1ccc(NC(=O)OC)cc1)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: COC(=O)Nc1ccc(cc1)SC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H8F7NO2S/c1-21-8(20)19-6-2-4-7(5-3-6)22-11(17,18)9(12,13)10(14,15)16/h2-5H,1H3,(H,19,20)
• InChIKey: JIEQWSRGQSCTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{4-[(heptafluoropropyl)sulfanyl]phenyl}carbamate
• IUPAC Traditional name: methyl N-{4-[(heptafluoropropyl)sulfanyl]phenyl}carbamate
• Synonyms: methyl N-{4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]phenyl}carbamate

Database IDs

• MDL Number: MFCD00519671
• PubChem SID: 180667260
• PubChem CID: 1584836

CALCULATED PROPERTIES

• Acid pKa: 12.943043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.577551
• LogD (pH = 7.4): 4.5775495
• Log P: 4.577551
• Molar Refractivity: 66.1871 cm^3
• Polarizability: 23.635052 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.544

Product Information

• Purity: 95%