2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 228643
• Molecular Formular: C16H14FNO4S
• Molecular Mass: 335.3500632
• Monoisotopic Mass: 335.06275715
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)
• InChIKey: DCXJUPGLJRGMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD02736188
• PubChem SID: 164284553
• PubChem CID: 3578422

CALCULATED PROPERTIES

• Acid pKa: 3.1745467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32246587
• LogD (pH = 7.4): -0.82618153
• Log P: 2.623632
• Molar Refractivity: 81.9778 cm^3
• Polarizability: 32.091774 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%