4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid

• ChemBase ID: 113647
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H15NO4S/c18-16(19)13-5-7-15(8-6-13)22(20,21)17-10-9-12-3-1-2-4-14(12)11-17/h1-8H,9-11H2,(H,18,19)
• InChIKey: QLWLSZNKQJSZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzoic acid
• Synonyms: 4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid; 4-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD02250178
• PubChem SID: 162098576
• PubChem CID: 863775

CALCULATED PROPERTIES

• Acid pKa: 3.533399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48903042
• LogD (pH = 7.4): -0.91656625
• Log P: 2.4485734
• Molar Refractivity: 83.1877 cm^3
• Polarizability: 32.3336 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Partition Coefficient: 2.023
• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%; 95+%