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

• ChemBase ID: 76829
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(N1Cc2c(cccc2)CC1)c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
• InChIKey: ZGVIUMKHTXKKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 327092-81-9
• MDL Number: MFCD01197550
• PubChem SID: 162041731
• PubChem CID: 712934

CALCULATED PROPERTIES

• Acid pKa: 3.7443109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6925784
• LogD (pH = 7.4): -0.8385016
• Log P: 2.4485734
• Molar Refractivity: 83.1877 cm^3
• Polarizability: 32.33298 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58°C
• Hydrophobicity(logP): 3.308

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%