(3S)-2-[2-(trifluoromethyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 280404
• Molecular Formular: C17H14F3NO4S
• Molecular Mass: 385.3575696
• Monoisotopic Mass: 385.05956359
• SMILES: S(=O)(=O)(N1[C@@H](Cc2c(C1)cccc2)C(=O)O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4S/c18-17(19,20)13-7-3-4-8-15(13)26(24,25)21-10-12-6-2-1-5-11(12)9-14(21)16(22)23/h1-8,14H,9-10H2,(H,22,23)/t14-/m0/s1
• InChIKey: FDCARSJLJIFTCB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[2-(trifluoromethyl)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[2-(trifluoromethyl)benzenesulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (3S)-2-{[2-(trifluoromethyl)phenyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863493
• PubChem SID: 180665935
• PubChem CID: 2384390

CALCULATED PROPERTIES

• Acid pKa: 3.4495592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3186672
• LogD (pH = 7.4): -0.031067008
• Log P: 3.3587785
• Molar Refractivity: 87.7351 cm^3
• Polarizability: 33.578815 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%