methyl 5-chloro-3-(methylsulfamoyl)thiophene-2-carboxylate

• ChemBase ID: 37170
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: c1(c(sc(c1)Cl)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)NC)Cl
• InChI: InChI=1S/C7H8ClNO4S2/c1-9-15(11,12)4-3-5(8)14-6(4)7(10)13-2/h3,9H,1-2H3
• InChIKey: XPJZPHCNBFFGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-(methylsulfamoyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-(methylsulfamoyl)thiophene-2-carboxylate
• Synonyms: Methyl 5-chloro-3-[(methylamino)sulfonyl]-thiophene-2-carboxylate; Methyl 5-chloro-3-(N-MethylsulfaMoyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 70374-37-7
• MDL Number: MFCD09839764
• PubChem SID: 161000477
• PubChem CID: 17609505

CALCULATED PROPERTIES

• Acid pKa: 8.038087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4882388
• LogD (pH = 7.4): 1.4106609
• Log P: 1.4893516
• Molar Refractivity: 55.9925 cm^3
• Polarizability: 22.804094 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%