5-bromo-4-methylthiophene-2-sulfonyl chloride

• ChemBase ID: 235896
• Molecular Formular: C5H4BrClO2S2
• Molecular Mass: 275.57106
• Monoisotopic Mass: 273.85246105
• SMILES: c1(S(=O)(=O)Cl)sc(c(c1)C)Br
• Canonical SMILES: Cc1cc(sc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C5H4BrClO2S2/c1-3-2-4(10-5(3)6)11(7,8)9/h2H,1H3
• InChIKey: RRMFMKFGHNRQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12403320
• PubChem SID: 164291806
• PubChem CID: 71683547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3141568
• LogD (pH = 7.4): 3.3141568
• Log P: 3.3141568
• Molar Refractivity: 48.3418 cm^3
• Polarizability: 20.077116 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%