methyl 3-[(4-methylbenzenesulfonyl)oxy]thiophene-2-carboxylate

• ChemBase ID: 41098
• Molecular Formular: C13H12O5S2
• Molecular Mass: 312.36138
• Monoisotopic Mass: 312.01261548
• SMILES: S(=O)(=O)(Oc1c(C(=O)OC)scc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1sccc1OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H12O5S2/c1-9-3-5-10(6-4-9)20(15,16)18-11-7-8-19-12(11)13(14)17-2/h3-8H,1-2H3
• InChIKey: PQFPAFMQABUIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-methylbenzenesulfonyl)oxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(4-methylbenzenesulfonyl)oxy]thiophene-2-carboxylate
• Synonyms: Methyl 3-{[(4-methylphenyl)sulfonyl]oxy}-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00178121
• PubChem SID: 162045861
• PubChem CID: 2808173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6198514
• LogD (pH = 7.4): 3.6198514
• Log P: 3.6198514
• Molar Refractivity: 74.8968 cm^3
• Polarizability: 29.691364 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%