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

• ChemBase ID: 228768
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H17NO4S/c19-17(20)12-16-15-9-5-4-6-13(15)10-11-18(16)23(21,22)14-7-2-1-3-8-14/h1-9,16H,10-12H2,(H,19,20)
• InChIKey: ICIVFNJHEOEAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02710095
• PubChem SID: 164284678
• PubChem CID: 2793644

CALCULATED PROPERTIES

• Acid pKa: 3.7746773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8390971
• LogD (pH = 7.4): -0.70807534
• Log P: 2.5657535
• Molar Refractivity: 86.3857 cm^3
• Polarizability: 34.196674 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 68°C
• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%