4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 198346
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO6S/c1-5-18(23-30(26,27)16-8-6-13(2)7-9-16)22(25)28-19-11-10-17-14(3)12-20(24)29-21(17)15(19)4/h6-12,18,23H,5H2,1-4H3/t18-/m1/s1
• InChIKey: QMHHSSRSRHSCRN-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164254256
• PubChem CID: 3715729

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.312421
• LogD (pH = 7.4): 4.312006
• Log P: 4.312426
• Molar Refractivity: 112.6168 cm^3
• Polarizability: 44.080734 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds