7-(4-methanesulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 735089
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(cc2)CCNC3)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C16H17NO2S/c1-20(18,19)16-6-4-12(5-7-16)14-3-2-13-8-9-17-11-15(13)10-14/h2-7,10,17H,8-9,11H2,1H3
• InChIKey: KOUSRDRSOLXPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methanesulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(4-methanesulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-[4-(methylsulfonyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.69903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0582092
• LogD (pH = 7.4): 0.2492076
• Log P: 2.059017
• Molar Refractivity: 81.7554 cm^3
• Polarizability: 33.519604 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -1.86
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2