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

• ChemBase ID: 10343
• Molecular Formular: C4HBrCl2O2S2
• Molecular Mass: 295.98954
• Monoisotopic Mass: 293.79783863
• SMILES: s1c(c(cc1S(=O)(=O)Cl)Br)Cl
• Canonical SMILES: Brc1cc(sc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4HBrCl2O2S2/c5-2-1-3(10-4(2)6)11(7,8)9/h1H
• InChIKey: PABOKJJDABSQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-chlorothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-5-chlorothiophene-2-sulfonyl chloride
• Synonyms: 3-Bromo-2-chlorothiophene-5-sulfonyl chloride; 3-Bromo-2-chlorothiophene-5-sulphonyl chloride; 4-bromo-5-chlorothiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 166964-35-8
• MDL Number: MFCD00052094
• PubChem SID: 160973650
• PubChem CID: 2797220

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: 20.425684 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• Storage Warning: Corrosive/Store under Nitrogen; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%