4-bromo-3-(ethanesulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 284826
• Molecular Formular: C8H8BrClO4S2
• Molecular Mass: 347.63372
• Monoisotopic Mass: 345.87359042
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CC)c(cc1)Br)Cl
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO4S2/c1-2-15(11,12)8-5-6(16(10,13)14)3-4-7(8)9/h3-5H,2H2,1H3
• InChIKey: VXPRKASHJDDIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(ethanesulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-(ethanesulfonyl)benzenesulfonyl chloride
• Synonyms: 4-bromo-3-(ethanesulfonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502256
• PubChem SID: 180670357
• PubChem CID: 54596104

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0376072
• LogD (pH = 7.4): 2.0376072
• Log P: 2.0376072
• Molar Refractivity: 66.5442 cm^3
• Polarizability: 27.341518 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%