methyl 3-(chlorosulfonyl)-5-phenylthiophene-2-carboxylate

• ChemBase ID: 273749
• Molecular Formular: C12H9ClO4S2
• Molecular Mass: 316.78046
• Monoisotopic Mass: 315.96307845
• SMILES: c1(c(sc(c1)c1ccccc1)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C12H9ClO4S2/c1-17-12(14)11-10(19(13,15)16)7-9(18-11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: PVEJBOPTYAPXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838691
• PubChem SID: 164329659
• PubChem CID: 14145082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4798386
• LogD (pH = 7.4): 3.4798386
• Log P: 3.4798386
• Molar Refractivity: 74.0877 cm^3
• Polarizability: 30.484308 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.959

Product Information

• Purity: 95%