3-bromo-5-methylthiophene-2,4-disulfonyl dichloride

• ChemBase ID: 284325
• Molecular Formular: C5H3BrCl2O4S3
• Molecular Mass: 374.07992
• Monoisotopic Mass: 371.77538894
• SMILES: c1(c(c(S(=O)(=O)Cl)c(s1)C)Br)S(=O)(=O)Cl
• Canonical SMILES: Cc1sc(c(c1S(=O)(=O)Cl)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3BrCl2O4S3/c1-2-4(14(7,9)10)3(6)5(13-2)15(8,11)12/h1H3
• InChIKey: UETMSMHVAWZQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylthiophene-2,4-disulfonyl dichloride
• IUPAC Traditional name: 3-bromo-5-methylthiophene-2,4-disulfonyl dichloride
• Synonyms: 3-bromo-5-methylthiophene-2,4-disulfonyl dichloride

Database IDs

• MDL Number: MFCD20502130
• PubChem SID: 180669856
• PubChem CID: 54595952

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2269032
• LogD (pH = 7.4): 3.2269032
• Log P: 3.2269032
• Molar Refractivity: 63.3912 cm^3
• Polarizability: 26.461874 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.752

Product Information

• Purity: 95%