3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196848
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO6S/c1-13-5-7-17(8-6-13)30(26,27)23-12-11-20(24)28-19-10-9-18-14(2)15(3)22(25)29-21(18)16(19)4/h5-10,23H,11-12H2,1-4H3
• InChIKey: IWFVDPBWGGXAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252758
• PubChem CID: 1749760

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.853698
• LogD (pH = 7.4): 3.8533204
• Log P: 3.8537028
• Molar Refractivity: 112.6554 cm^3
• Polarizability: 44.08073 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