4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 195378
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCCC3)C)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H25NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-21-13-12-19-18-6-4-5-7-20(18)24(27)31-22(19)15(21)2/h8-13,16,25H,4-7H2,1-3H3/t16-/m0/s1
• InChIKey: YMPVNEVTKPIEON-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164251288
• PubChem CID: 1748846

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6108603
• LogD (pH = 7.4): 4.6104465
• Log P: 4.6108656
• Molar Refractivity: 119.8497 cm^3
• Polarizability: 47.03115 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