2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197011
• Molecular Formular: C19H17NO6S
• Molecular Mass: 387.40638
• Monoisotopic Mass: 387.07765827
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C19H17NO6S/c1-12-3-8-16(9-4-12)27(23,24)20-13(2)19(22)25-15-7-5-14-6-10-18(21)26-17(14)11-15/h3-11,13,20H,1-2H3/t13-/m0/s1
• InChIKey: RXWHQXBGKPZDMD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252921
• PubChem CID: 1750148

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9770827
• LogD (pH = 7.4): 2.9766686
• Log P: 2.977088
• Molar Refractivity: 98.7696 cm^3
• Polarizability: 38.65303 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds