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

• ChemBase ID: 195364
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)CCCC3)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H23NO6S/c1-14-7-10-17(11-8-14)31(27,28)24-15(2)22(25)29-16-9-12-19-18-5-3-4-6-20(18)23(26)30-21(19)13-16/h7-13,15,24H,3-6H2,1-2H3/t15-/m0/s1
• InChIKey: HWQHVTILLLZXPS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251274
• PubChem CID: 1748826

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0974393
• LogD (pH = 7.4): 4.097025
• Log P: 4.0974445
• Molar Refractivity: 114.8085 cm^3
• Polarizability: 45.268734 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