2-(naphthalene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 231794
• Molecular Formular: C20H17NO4S
• Molecular Mass: 367.41828
• Monoisotopic Mass: 367.08782903
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H17NO4S/c22-20(23)19-12-16-7-3-4-8-17(16)13-21(19)26(24,25)18-10-9-14-5-1-2-6-15(14)11-18/h1-11,19H,12-13H2,(H,22,23)
• InChIKey: QZHRRVUUNSPCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(naphthalene-2-sulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(Naphthalene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03988568
• PubChem SID: 164287704
• PubChem CID: 3773165

CALCULATED PROPERTIES

• Acid pKa: 3.4429107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4239203
• LogD (pH = 7.4): 0.07874367
• Log P: 3.4704068
• Molar Refractivity: 98.2116 cm^3
• Polarizability: 39.837845 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.992

Product Information

• Purity: 95%