(1S)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 244512
• Molecular Formular: C10H7F3OS
• Molecular Mass: 232.2221896
• Monoisotopic Mass: 232.0169705
• SMILES: c1(csc2c1cccc2)[C@@H](C(F)(F)F)O
• Canonical SMILES: O[C@H](C(F)(F)F)c1csc2c1cccc2
• InChI: InChI=1S/C10H7F3OS/c11-10(12,13)9(14)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,14H/t9-/m0/s1
• InChIKey: WAYSUEKROXOKQO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: (1S)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethanol
• Synonyms: (1S)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD22741207
• PubChem SID: 164300422
• PubChem CID: 71757521

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0965357
• Log P: 3.096784
• Molar Refractivity: 51.3343 cm^3
• Polarizability: 20.054209 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.642066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.096781

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%