2-[2-(4-chlorobenzenesulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase ID: 119820
• Molecular Formular: C19H20ClNO6S
• Molecular Mass: 425.8832
• Monoisotopic Mass: 425.06998605
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO6S/c1-26-17-9-12-7-8-21(28(24,25)14-5-3-13(20)4-6-14)16(11-19(22)23)15(12)10-18(17)27-2/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,22,23)
• InChIKey: NQSYAWYKVLDOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorobenzenesulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorobenzenesulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: 2-(2-((4-chlorophenyl)sulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

Database IDs

• PubChem SID: 162108180
• PubChem CID: 17571573

CALCULATED PROPERTIES

• Acid pKa: 3.6277902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.98591363
• LogD (pH = 7.4): -0.4786831
• Log P: 2.8544557
• Molar Refractivity: 104.1169 cm^3
• Polarizability: 41.205956 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true