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

• ChemBase ID: 233764
• Molecular Formular: C16H14N2O6S
• Molecular Mass: 362.35716
• Monoisotopic Mass: 362.05725718
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H14N2O6S/c19-16(20)14-9-11-5-1-2-6-12(11)10-17(14)25(23,24)15-8-4-3-7-13(15)18(21)22/h1-8,14H,9-10H2,(H,19,20)
• InChIKey: DCRZTRAVBRLBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(2-nitrobenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(2-nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD06336085
• PubChem SID: 164289674
• PubChem CID: 3689754

CALCULATED PROPERTIES

• Acid pKa: 2.6841035
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3188638
• LogD (pH = 7.4): -1.081172
• Log P: 2.4209142
• Molar Refractivity: 89.0861 cm^3
• Polarizability: 34.33331 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%