2-{2,3-dibromo-3-[4-(propan-2-yl)phenyl]propanoyl}phenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 81841
• Molecular Formular: C25H24Br2O4S
• Molecular Mass: 580.32866
• Monoisotopic Mass: 577.97620425
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)C(C(c1ccc(cc1)C(C)C)Br)Br
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)C(C(c1ccc(cc1)C(C)C)Br)Br
• InChI: InChI=1S/C25H24Br2O4S/c1-16(2)18-10-12-19(13-11-18)23(26)24(27)25(28)21-6-4-5-7-22(21)31-32(29,30)20-14-8-17(3)9-15-20/h4-16,23-24H,1-3H3
• InChIKey: JRHOYCAUOJVCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,3-dibromo-3-[4-(propan-2-yl)phenyl]propanoyl}phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[2,3-dibromo-3-(4-isopropylphenyl)propanoyl]phenyl 4-methylbenzenesulfonate
• Synonyms: 2-[2,3-dibromo-3-(4-isopropylphenyl)propanoyl]phenyl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00208220
• PubChem SID: 162068960
• PubChem CID: 2777829

CALCULATED PROPERTIES

• Acid pKa: 14.264385
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.0751705
• LogD (pH = 7.4): 8.0751705
• Log P: 8.0751705
• Molar Refractivity: 134.6668 cm^3
• Polarizability: 52.473713 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false