2,6-dibromo-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 284011
• Molecular Formular: C7H5Br2ClO2S
• Molecular Mass: 348.4394
• Monoisotopic Mass: 345.80655208
• SMILES: S(=O)(=O)(c1c(cc(cc1Br)C)Br)Cl
• Canonical SMILES: Brc1cc(C)cc(c1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H5Br2ClO2S/c1-4-2-5(8)7(6(9)3-4)13(10,11)12/h2-3H,1H3
• InChIKey: FBGKSJGHOOGMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dibromo-4-methylbenzenesulfonyl chloride
• Synonyms: 2,6-dibromo-4-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11195494
• PubChem SID: 180669542
• PubChem CID: 12545252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9704754
• LogD (pH = 7.4): 3.9704754
• Log P: 3.9704754
• Molar Refractivity: 60.539 cm^3
• Polarizability: 24.268787 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%