2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 228718
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C17H17NO5S/c1-23-14-6-8-15(9-7-14)24(21,22)18-11-13-5-3-2-4-12(13)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
• InChIKey: SSLDMNORZOIZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(4-Methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD02331161
• PubChem SID: 164284628
• PubChem CID: 2790842

CALCULATED PROPERTIES

• Acid pKa: 2.9847536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15319279
• LogD (pH = 7.4): -1.1531152
• Log P: 2.3232586
• Molar Refractivity: 88.2246 cm^3
• Polarizability: 34.901028 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%