4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylbenzenesulfonyl}-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 79240
• Molecular Formular: C26H32Cl2O6S
• Molecular Mass: 543.49968
• Monoisotopic Mass: 542.1296651
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)OC(=O)C(CCl)(C)C)C)c1cc(c(c(c1)C)OC(=O)C(CCl)(C)C)C
• Canonical SMILES: ClCC(C(=O)Oc1c(C)cc(cc1C)S(=O)(=O)c1cc(C)c(c(c1)C)OC(=O)C(CCl)(C)C)(C)C
• InChI: InChI=1S/C26H32Cl2O6S/c1-15-9-19(10-16(2)21(15)33-23(29)25(5,6)13-27)35(31,32)20-11-17(3)22(18(4)12-20)34-24(30)26(7,8)14-28/h9-12H,13-14H2,1-8H3
• InChIKey: GDUMDBRIQLQAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylbenzenesulfonyl}-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylbenzenesulfonyl}-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate
• Synonyms: 4-({4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3,5-dimethylphenyl}sulphonyl)-2,6-dimethylphenyl 3-chloro-2,2-dimethylpropanoate

Database IDs

• MDL Number: MFCD00109510
• PubChem SID: 162044003
• PubChem CID: 2774890

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.943002
• LogD (pH = 7.4): 7.943002
• Log P: 7.943002
• Molar Refractivity: 139.076 cm^3
• Polarizability: 55.04959 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false