4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197196
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)CCC3)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H21NO6S/c1-13-6-9-16(10-7-13)30(26,27)23-14(2)21(24)28-15-8-11-18-17-4-3-5-19(17)22(25)29-20(18)12-15/h6-12,14,23H,3-5H2,1-2H3/t14-/m0/s1
• InChIKey: TVSCAVKGPVJGIA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253106
• PubChem CID: 1750611

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6528704
• LogD (pH = 7.4): 3.6524565
• Log P: 3.6528757
• Molar Refractivity: 110.2075 cm^3
• Polarizability: 43.434147 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