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

• ChemBase ID: 228770
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)
• InChIKey: MWFNHAUXOMDUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479894
• PubChem SID: 164284680
• PubChem CID: 4205458

CALCULATED PROPERTIES

• Acid pKa: 3.1831777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79189545
• LogD (pH = 7.4): -0.36338052
• Log P: 3.0849745
• Molar Refractivity: 86.5662 cm^3
• Polarizability: 34.280277 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.531

Product Information

• Purity: 95%