6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197461
• Molecular Formular: C21H20ClNO6S
• Molecular Mass: 449.9046
• Monoisotopic Mass: 449.06998605
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C
• InChI: InChI=1S/C21H20ClNO6S/c1-11-5-7-15(8-6-11)30(26,27)23-14(4)21(25)29-19-10-18-16(9-17(19)22)12(2)13(3)20(24)28-18/h5-10,14,23H,1-4H3/t14-/m0/s1
• InChIKey: DQDJIXJABXRLRL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253371
• PubChem CID: 1751149

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2760725
• LogD (pH = 7.4): 4.2756586
• Log P: 4.2760777
• Molar Refractivity: 112.2135 cm^3
• Polarizability: 44.251305 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