3-bromo-4,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 269338
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)C)Br)Cl
• Canonical SMILES: Cc1cc(cc(c1C)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO2S/c1-5-3-7(13(10,11)12)4-8(9)6(5)2/h3-4H,1-2H3
• InChIKey: SDLLLBZYQYJHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-4,5-dimethylbenzenesulfonyl chloride
• Synonyms: 3-bromo-4,5-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16817554
• PubChem SID: 164325248
• PubChem CID: 50987615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7151442
• LogD (pH = 7.4): 3.7151442
• Log P: 3.7151442
• Molar Refractivity: 57.9574 cm^3
• Polarizability: 22.867771 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%