methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase ID: 90245
• Molecular Formular: C9H11NO6S2
• Molecular Mass: 293.31674
• Monoisotopic Mass: 293.00277908
• SMILES: s1c(c(cc1)S(=O)(=O)NCC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC
• InChI: InChI=1S/C9H11NO6S2/c1-15-7(11)5-10-18(13,14)6-3-4-17-8(6)9(12)16-2/h3-4,10H,5H2,1-2H3
• InChIKey: KUTKKTKUSGIBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
• Synonyms: Methyl 3-(N-(2-methoxy-2-oxoethyl)sulfamoyl)thiophene-2-carboxylate; Methyl 3-{[(2-methoxy-2-oxoethyl)amino]sulphamoyl}thiophene-2-carboxylate; Methyl 3-[(methoxycarbonyl)methyl]sulphamoylthiophene-2-carboxylate

Database IDs

• CAS Number: 106820-63-7
• MDL Number: MFCD01570165
• PubChem SID: 162077082
• PubChem CID: 717593

CALCULATED PROPERTIES

• Acid pKa: 8.690916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34294054
• LogD (pH = 7.4): 0.32403937
• Log P: 0.34318835
• Molar Refractivity: 62.8815 cm^3
• Polarizability: 25.330112 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%