(3S)-2-(2,5-dimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 280438
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: S(=O)(=O)(N1[C@@H](Cc2c(C1)cccc2)C(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C
• InChI: InChI=1S/C18H19NO4S/c1-12-7-8-13(2)17(9-12)24(22,23)19-11-15-6-4-3-5-14(15)10-16(19)18(20)21/h3-9,16H,10-11H2,1-2H3,(H,20,21)/t16-/m0/s1
• InChIKey: MEUUIIBIEUNLPI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(2,5-dimethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(2,5-dimethylbenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (3S)-2-[(2,5-dimethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863522
• PubChem SID: 180665969
• PubChem CID: 7063191

CALCULATED PROPERTIES

• Acid pKa: 3.430267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.449169
• LogD (pH = 7.4): 0.112708606
• Log P: 3.5077727
• Molar Refractivity: 91.8438 cm^3
• Polarizability: 35.883812 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.816

Product Information

• Purity: 95%