3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]propanoic acid

• ChemBase ID: 35073
• Molecular Formular: C12H13NO5S
• Molecular Mass: 283.30032
• Monoisotopic Mass: 283.05144352
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C12H13NO5S/c14-11-4-1-8-7-9(2-3-10(8)13-11)19(17,18)6-5-12(15)16/h2-3,7H,1,4-6H2,(H,13,14)(H,15,16)
• InChIKey: YNGHEZQRAWDMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]propanoic acid
• IUPAC Traditional name: 3-(2-oxo-3,4-dihydro-1H-quinolin-6-ylsulfonyl)propanoic acid
• Synonyms: 3-[(2-Oxo-1,2,3,4-tetrahydroquinolin-6-yl)-sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD12027234
• PubChem SID: 160998380
• PubChem CID: 25219613

CALCULATED PROPERTIES

• Acid pKa: 3.4309385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8338479
• LogD (pH = 7.4): -3.1707735
• Log P: 0.22411266
• Molar Refractivity: 68.8905 cm^3
• Polarizability: 26.622658 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false