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

• ChemBase ID: 228548
• Molecular Formular: C17H16FNO4S
• Molecular Mass: 349.3766432
• Monoisotopic Mass: 349.07840722
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FNO4S/c18-13-5-7-14(8-6-13)24(22,23)19-10-9-12-3-1-2-4-15(12)16(19)11-17(20)21/h1-8,16H,9-11H2,(H,20,21)
• InChIKey: SGEANWQAVGXOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02709897
• PubChem SID: 164284458
• PubChem CID: 3861969

CALCULATED PROPERTIES

• Acid pKa: 3.7308476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93945223
• LogD (pH = 7.4): -0.5843258
• Log P: 2.7084553
• Molar Refractivity: 86.6021 cm^3
• Polarizability: 33.918552 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.316

Product Information

• Purity: 95%