methyl 4-methanesulfonyl-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase ID: 82451
• Molecular Formular: C11H11NO4S2
• Molecular Mass: 285.33934
• Monoisotopic Mass: 285.01294984
• SMILES: S(=O)(=O)(c1csc(c1n1cccc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1scc(c1n1cccc1)S(=O)(=O)C
• InChI: InChI=1S/C11H11NO4S2/c1-16-11(13)10-9(12-5-3-4-6-12)8(7-17-10)18(2,14)15/h3-7H,1-2H3
• InChIKey: TVNYYCVLLAIJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methanesulfonyl-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-methanesulfonyl-3-(pyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: Methyl 4-(methylsulphonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate; methyl 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-75-9
• MDL Number: MFCD00067935
• PubChem SID: 162069570
• PubChem CID: 2778579

CALCULATED PROPERTIES

• Acid pKa: 19.513699
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3038
• LogD (pH = 7.4): 1.3038
• Log P: 1.3038
• Molar Refractivity: 78.7292 cm^3
• Polarizability: 27.479643 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123.5-125.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%