2,6-dibromo-4-(3,5-dibromo-4-hydroxybenzenesulfonyl)phenol

• ChemBase ID: 137611
• Molecular Formular: C12H6Br4O4S
• Molecular Mass: 565.85464
• Monoisotopic Mass: 561.67202767
• SMILES: c1c(cc(c(c1Br)O)Br)S(=O)(=O)c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: Brc1cc(cc(c1O)Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
• InChIKey: JHJUYGMZIWDHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-(3,5-dibromo-4-hydroxybenzenesulfonyl)phenol
• IUPAC Traditional name: 2,6-dibromo-4-(3,5-dibromo-4-hydroxybenzenesulfonyl)phenol
• Synonyms: 4,4′-Sulfonylbis(2,6-dibromophenol); 4,4′-磺酰双(2,6-二溴苯酚)

Database IDs

• CAS Number: 39635-79-5
• MDL Number: MFCD00045741
• PubChem SID: 162231873
• PubChem CID: 170231

CALCULATED PROPERTIES

• Acid pKa: 4.7431736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2495894
• LogD (pH = 7.4): 1.6716448
• Log P: 5.3959603
• Molar Refractivity: 94.0432 cm^3
• Polarizability: 37.804794 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H6Br4O4S