4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]benzenesulfonyl}phenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 79243
• Molecular Formular: C22H24Cl2O6S
• Molecular Mass: 487.39336
• Monoisotopic Mass: 486.06706485
• SMILES: S(=O)(=O)(c1ccc(cc1)OC(=O)C(CCl)(C)C)c1ccc(cc1)OC(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(=O)C(CCl)(C)C)(C)C
• InChI: InChI=1S/C22H24Cl2O6S/c1-21(2,13-23)19(25)29-15-5-9-17(10-6-15)31(27,28)18-11-7-16(8-12-18)30-20(26)22(3,4)14-24/h5-12H,13-14H2,1-4H3
• InChIKey: LGFYRZSJGWYGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]benzenesulfonyl}phenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 4-{4-[(3-chloro-2,2-dimethylpropanoyl)oxy]benzenesulfonyl}phenyl 3-chloro-2,2-dimethylpropanoate
• Synonyms: 4-({4-[(3-chloro-2,2-dimethylpropanoyl)oxy]phenyl}sulphonyl)phenyl 3-chloro-2,2-dimethylpropanoate

Database IDs

• MDL Number: MFCD00109511
• PubChem SID: 162044006
• PubChem CID: 2774893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8893166
• LogD (pH = 7.4): 5.8893166
• Log P: 5.8893166
• Molar Refractivity: 118.9112 cm^3
• Polarizability: 48.014095 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false