(3S)-2-(2,6-dichlorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 280436
• Molecular Formular: C16H13Cl2NO4S
• Molecular Mass: 386.24972
• Monoisotopic Mass: 384.99423426
• SMILES: S(=O)(=O)(N1[C@@H](Cc2c(C1)cccc2)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4S/c17-12-6-3-7-13(18)15(12)24(22,23)19-9-11-5-2-1-4-10(11)8-14(19)16(20)21/h1-7,14H,8-9H2,(H,20,21)/t14-/m0/s1
• InChIKey: KOMUHJORPRFIMB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(2,6-dichlorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(2,6-dichlorobenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (3S)-2-[(2,6-dichlorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863521
• PubChem SID: 180665967
• PubChem CID: 2412309

CALCULATED PROPERTIES

• Acid pKa: 3.134178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3501478
• LogD (pH = 7.4): 0.23269786
• Log P: 3.6890192
• Molar Refractivity: 91.371 cm^3
• Polarizability: 36.263916 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.644

Product Information

• Purity: 95%