4-methoxy-3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid

• ChemBase ID: 228752
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H17NO5S/c1-23-15-9-8-13(17(19)20)11-16(15)24(21,22)18-10-4-6-12-5-2-3-7-14(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20)
• InChIKey: SOWMMLZAHCJTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(3,4-dihydro-2H-quinoline-1-sulfonyl)-4-methoxybenzoic acid
• Synonyms: 3-(3,4-Dihydro-2H-quinoline-1-sulfonyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03655861
• PubChem SID: 164284662
• PubChem CID: 2385964

CALCULATED PROPERTIES

• Acid pKa: 4.0551124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2123098
• LogD (pH = 7.4): -0.45765463
• Log P: 2.668956
• Molar Refractivity: 89.4169 cm^3
• Polarizability: 34.8719 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%