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

• ChemBase ID: 228766
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H19NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14-4-2-3-5-16(14)17(19)12-18(20)21/h2-9,17H,10-12H2,1H3,(H,20,21)
• InChIKey: LZTVABFKIFINKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02702417
• PubChem SID: 164284676
• PubChem CID: 5102479

CALCULATED PROPERTIES

• Acid pKa: 3.728342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.307751
• LogD (pH = 7.4): -0.21465695
• Log P: 3.0791748
• Molar Refractivity: 91.4269 cm^3
• Polarizability: 35.957714 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.672

Product Information

• Purity: 95%