3,5-dibromobenzene-1-sulfonyl chloride

• ChemBase ID: 180085
• Molecular Formular: C6H3Br2ClO2S
• Molecular Mass: 334.41282
• Monoisotopic Mass: 331.79090202
• SMILES: c1(cc(cc(c1)Br)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1cc(cc(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Br2ClO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H
• InChIKey: PCSALOWJAYHZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dibromobenzenesulfonyl chloride
• Synonyms: 3,5-Dibromobenzenesulfonyl chloride; 3,5-Dibromobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 39213-20-2
• MDL Number: MFCD12025425
• PubChem SID: 164235995
• PubChem CID: 21482746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4570541
• LogD (pH = 7.4): 3.4570541
• Log P: 3.4570541
• Molar Refractivity: 55.4978 cm^3
• Polarizability: 22.557247 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%