3-bromophenyl chloranesulfonate

• ChemBase ID: 276061
• Molecular Formular: C6H4BrClO3S
• Molecular Mass: 271.51616
• Monoisotopic Mass: 269.87530467
• SMILES: S(=O)(=O)(Oc1cc(Br)ccc1)Cl
• Canonical SMILES: Brc1cccc(c1)OS(=O)(=O)Cl
• InChI: InChI=1S/C6H4BrClO3S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4H
• InChIKey: NGKRPYAWUJOPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromophenyl chloranesulfonate
• IUPAC Traditional name: 3-bromophenyl chloranesulfonate
• Synonyms: 3-bromophenyl chloranesulfonate

Database IDs

• MDL Number: MFCD19382027
• PubChem SID: 164331971
• PubChem CID: 54593993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.728516
• LogD (pH = 7.4): 2.728516
• Log P: 2.728516
• Molar Refractivity: 49.2252 cm^3
• Polarizability: 20.22564 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%