2-chloro-5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid

• ChemBase ID: 228664
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H14ClNO4S/c17-14-8-7-12(10-13(14)16(19)20)23(21,22)18-9-3-5-11-4-1-2-6-15(11)18/h1-2,4,6-8,10H,3,5,9H2,(H,19,20)
• InChIKey: AUVOCPZNUNQWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(3,4-dihydro-2H-quinoline-1-sulfonyl)benzoic acid
• Synonyms: 2-Chloro-5-(3,4-dihydro-2H-quinoline-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03150720
• PubChem SID: 164284574
• PubChem CID: 2342109

CALCULATED PROPERTIES

• Acid pKa: 2.7393193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73753536
• LogD (pH = 7.4): -0.067831516
• Log P: 3.430672
• Molar Refractivity: 87.7585 cm^3
• Polarizability: 34.2691 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.525

Product Information

• Purity: 95%