5-bromo-4-chlorothiophene-2-sulfonyl chloride

• ChemBase ID: 236730
• Molecular Formular: C4HBrCl2O2S2
• Molecular Mass: 295.98954
• Monoisotopic Mass: 293.79783863
• SMILES: c1(S(=O)(=O)Cl)sc(c(c1)Cl)Br
• Canonical SMILES: Clc1cc(sc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C4HBrCl2O2S2/c5-4-2(6)1-3(10-4)11(7,8)9/h1H
• InChIKey: BOTXTRFDSZKAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chlorothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-4-chlorothiophene-2-sulfonyl chloride
• Synonyms: 5-bromo-4-chlorothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD00052093
• PubChem SID: 164292640
• PubChem CID: 20623924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4047801
• LogD (pH = 7.4): 3.4047801
• Log P: 3.4047801
• Molar Refractivity: 48.1054 cm^3
• Polarizability: 20.414608 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%