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

• ChemBase ID: 228431
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H15NO4S/c18-16(19)13-6-3-8-14(11-13)22(20,21)17-10-4-7-12-5-1-2-9-15(12)17/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19)
• InChIKey: QWYQADXOPOXONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02702725
• PubChem SID: 164284341
• PubChem CID: 2315499

CALCULATED PROPERTIES

• Acid pKa: 3.7427151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0690906
• LogD (pH = 7.4): -0.46112922
• Log P: 2.8266273
• Molar Refractivity: 82.9537 cm^3
• Polarizability: 32.32903 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%