2-[2-(4-ethoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase ID: 231743
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCc2c(C1CC(=O)O)cccc2
• InChI: InChI=1S/C19H21NO5S/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-14-5-3-4-6-17(14)18(20)13-19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)
• InChIKey: LFOWPNYNQJVOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-ethoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-ethoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: [2-(4-Ethoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD03988522
• PubChem SID: 164287653
• PubChem CID: 3272606

CALCULATED PROPERTIES

• Acid pKa: 3.5410714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8127343
• LogD (pH = 7.4): -0.597818
• Log P: 2.7648902
• Molar Refractivity: 97.5975 cm^3
• Polarizability: 38.567932 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%