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

• ChemBase ID: 183720
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H21NO6S/c1-14-5-8-16(9-6-14)30(26,27)23-12-11-21(24)28-15-7-10-18-17-3-2-4-19(17)22(25)29-20(18)13-15/h5-10,13,23H,2-4,11-12H2,1H3
• InChIKey: WUNTXRZTTOWDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239630
• PubChem CID: 980780

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3211195
• LogD (pH = 7.4): 3.320742
• Log P: 3.3211243
• Molar Refractivity: 110.413 cm^3
• Polarizability: 43.43439 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