(3S)-2-(2,3,5,6-tetramethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 280405
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: S(=O)(=O)(N1[C@@H](Cc2c(C1)cccc2)C(=O)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C20H23NO4S/c1-12-9-13(2)15(4)19(14(12)3)26(24,25)21-11-17-8-6-5-7-16(17)10-18(21)20(22)23/h5-9,18H,10-11H2,1-4H3,(H,22,23)/t18-/m0/s1
• InChIKey: OSUKPZFWKIPYLF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-(2,3,5,6-tetramethylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(2,3,5,6-tetramethylbenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (3S)-2-[(2,3,5,6-tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09863494
• PubChem SID: 180665936
• PubChem CID: 2384273

CALCULATED PROPERTIES

• Acid pKa: 3.599221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6385064
• LogD (pH = 7.4): 1.1913043
• Log P: 4.5346155
• Molar Refractivity: 101.9262 cm^3
• Polarizability: 39.407696 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.714

Product Information

• Purity: 95%