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

• ChemBase ID: 230875
• Molecular Formular: C16H14FNO4S
• Molecular Mass: 335.3500632
• Monoisotopic Mass: 335.06275715
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C16H14FNO4S/c17-13-7-3-4-8-15(13)23(21,22)18-10-12-6-2-1-5-11(12)9-14(18)16(19)20/h1-8,14H,9-10H2,(H,19,20)
• InChIKey: VIEARBDFEOGETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964660
• PubChem SID: 164286785
• PubChem CID: 4644004

CALCULATED PROPERTIES

• Acid pKa: 3.1950676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34170705
• LogD (pH = 7.4): -0.82267463
• Log P: 2.623632
• Molar Refractivity: 81.9778 cm^3
• Polarizability: 32.0936 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 142°C
• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%