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

• ChemBase ID: 196337
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)ccc2cc1)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO6S/c1-3-4-5-19(23-30(26,27)18-11-6-15(2)7-12-18)22(25)28-17-10-8-16-9-13-21(24)29-20(16)14-17/h6-14,19,23H,3-5H2,1-2H3/t19-/m1/s1
• InChIKey: CUOGZIDNRDHEQK-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252247
• PubChem CID: 3722767

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3887424
• LogD (pH = 7.4): 4.3883276
• Log P: 4.3887477
• Molar Refractivity: 112.4956 cm^3
• Polarizability: 44.154373 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds