methyl 5-(2-bromophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase ID: 286313
• Molecular Formular: C12H8BrClO4S2
• Molecular Mass: 395.67652
• Monoisotopic Mass: 393.87359042
• SMILES: c1(c(sc(c1)c1c(Br)cccc1)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)Cl)c1ccccc1Br
• InChI: InChI=1S/C12H8BrClO4S2/c1-18-12(15)11-10(20(14,16)17)6-9(19-11)7-4-2-3-5-8(7)13/h2-6H,1H3
• InChIKey: RFAUAEXSQZMXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-bromophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-bromophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 5-(2-bromophenyl)-3-(chlorosulfonyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD21602777
• PubChem SID: 180671844
• PubChem CID: 73994851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2485914
• LogD (pH = 7.4): 4.2485914
• Log P: 4.2485914
• Molar Refractivity: 81.7105 cm^3
• Polarizability: 33.407333 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%