phenyl 4-bromobenzene-1-sulfonate

• ChemBase ID: 75560
• Molecular Formular: C12H9BrO3S
• Molecular Mass: 313.16706
• Monoisotopic Mass: 311.94557715
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)Oc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Oc1ccccc1
• InChI: InChI=1S/C12H9BrO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H
• InChIKey: ARYXAYIIDXKEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 4-bromobenzene-1-sulfonate
• IUPAC Traditional name: phenyl 4-bromobenzenesulfonate
• Synonyms: Phenyl 4-bromobenzenesulphonate 98%

Database IDs

• CAS Number: 5455-14-1
• MDL Number: MFCD09475912
• PubChem SID: 162040478
• PubChem CID: 229552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9588244
• LogD (pH = 7.4): 3.9588244
• Log P: 3.9588244
• Molar Refractivity: 68.5632 cm^3
• Polarizability: 27.544014 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant