4-bromothiophene-3-sulfonyl chloride

• ChemBase ID: 163069
• Molecular Formular: C4H2BrClO2S2
• Molecular Mass: 261.54448
• Monoisotopic Mass: 259.83681098
• SMILES: c1(c(csc1)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1cscc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H2BrClO2S2/c5-3-1-9-2-4(3)10(6,7)8/h1-2H
• InChIKey: XQOPBRYPDVISQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 4-bromothiophene-3-sulfonyl chloride
• Synonyms: 4-Bromo-3-thiophenesulfonyl Chloride, Technical grade; 4-bromothiophene-3-sulfonyl chloride

Database IDs

• CAS Number: 111283-90-0
• MDL Number: MFCD04115406
• PubChem SID: 162257204
• PubChem CID: 2794638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4687433
• LogD (pH = 7.4): 2.4687433
• Log P: 2.4687433
• Molar Refractivity: 44.9808 cm^3
• Polarizability: 18.341848 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate
• Hydrophobicity(logP): 0.721

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95%