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

• ChemBase ID: 228767
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H17NO4S/c1-12-6-8-15(9-7-12)23(21,22)18-11-14-5-3-2-4-13(14)10-16(18)17(19)20/h2-9,16H,10-11H2,1H3,(H,19,20)
• InChIKey: AIQIQJGSMJPTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00532904
• PubChem SID: 164284677
• PubChem CID: 2787219

CALCULATED PROPERTIES

• Acid pKa: 3.3302097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84020233
• LogD (pH = 7.4): -0.4251737
• Log P: 2.9943514
• Molar Refractivity: 86.8026 cm^3
• Polarizability: 34.121872 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 3.317

Product Information

• Purity: 95%