methyl 3-[(furan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase ID: 34195
• Molecular Formular: C11H11NO5S2
• Molecular Mass: 301.33874
• Monoisotopic Mass: 301.00786446
• SMILES: s1c(c(cc1)S(=O)(=O)NCc1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H11NO5S2/c1-16-11(13)10-9(4-6-18-10)19(14,15)12-7-8-3-2-5-17-8/h2-6,12H,7H2,1H3
• InChIKey: XFNZLWCYNVDCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(furan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(furan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• Synonyms: Methyl 3-{[(2-furylmethyl)amino]-sulfonyl}thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01489403
• PubChem SID: 160997502
• PubChem CID: 3667256

CALCULATED PROPERTIES

• Acid pKa: 8.701868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5037891
• LogD (pH = 7.4): 1.4853458
• Log P: 1.5040307
• Molar Refractivity: 69.0313 cm^3
• Polarizability: 27.222567 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false