methyl 5-chloro-3-(morpholine-4-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 28497
• Molecular Formular: C10H12ClNO5S2
• Molecular Mass: 325.78898
• Monoisotopic Mass: 324.98454217
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(sc(c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)N1CCOCC1)Cl
• InChI: InChI=1S/C10H12ClNO5S2/c1-16-10(13)9-7(6-8(11)18-9)19(14,15)12-2-4-17-5-3-12/h6H,2-5H2,1H3
• InChIKey: CPTHCUKGEGPZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-(morpholine-4-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-(morpholine-4-sulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 5-chloro-3-(morpholin-4-ylsulfonyl)-thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09455054
• PubChem SID: 160991804
• PubChem CID: 16646092

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4945272
• LogD (pH = 7.4): 1.4945272
• Log P: 1.4945272
• Molar Refractivity: 69.9637 cm^3
• Polarizability: 28.301428 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false