3-bromo-2,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 276314
• Molecular Formular: C8H8BrClO2S
• Molecular Mass: 283.56992
• Monoisotopic Mass: 281.91169018
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C)Br)C)Cl
• Canonical SMILES: Cc1cc(Br)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H8BrClO2S/c1-5-3-7(9)6(2)8(4-5)13(10,11)12/h3-4H,1-2H3
• InChIKey: SDICKLLRGFEVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-2,5-dimethylbenzenesulfonyl chloride
• Synonyms: 3-bromo-2,5-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19382132
• PubChem SID: 164332224
• PubChem CID: 54594126

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: 22.86892 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%