methyl 5-bromo-4-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase ID: 256730
• Molecular Formular: C6H4BrClO4S2
• Molecular Mass: 319.58056
• Monoisotopic Mass: 317.84229029
• SMILES: c1(S(=O)(=O)Cl)c(sc(c1)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1sc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C6H4BrClO4S2/c1-12-6(9)3-2-4(5(7)13-3)14(8,10)11/h2H,1H3
• InChIKey: HXUWZYLONJCQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-4-(chlorosulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 5-bromo-4-(chlorosulfonyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD11099457
• PubChem SID: 164312640
• PubChem CID: 42958569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7706559
• LogD (pH = 7.4): 2.7706559
• Log P: 2.7706559
• Molar Refractivity: 55.9501 cm^3
• Polarizability: 22.938477 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%