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

• ChemBase ID: 122638
• Molecular Formular: C19H21NO6S
• Molecular Mass: 391.43814
• Monoisotopic Mass: 391.1089584
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)O)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2CC(=O)O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H21NO6S/c1-25-17-10-13-8-9-20(27(23,24)14-6-4-3-5-7-14)16(12-19(21)22)15(13)11-18(17)26-2/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: ZLBHNYGFKVRKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216991
• PubChem CID: 17571613

CALCULATED PROPERTIES

• Acid pKa: 3.581484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33719626
• LogD (pH = 7.4): -1.0990007
• Log P: 2.250411
• Molar Refractivity: 99.3121 cm^3
• Polarizability: 39.277077 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true