2-oxo-4-propyl-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195340
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCCCC(=O)Oc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-3-7-19-16-25(28)32-23-17-20(11-14-22(19)23)31-24(27)8-5-4-6-15-26-33(29,30)21-12-9-18(2)10-13-21/h9-14,16-17,26H,3-8,15H2,1-2H3
• InChIKey: IQRATXKRRUWGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 6-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251250
• PubChem CID: 1748758

CALCULATED PROPERTIES

• Acid pKa: 10.4040575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.011662
• LogD (pH = 7.4): 5.011286
• Log P: 5.011667
• Molar Refractivity: 126.4161 cm^3
• Polarizability: 49.662647 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds