1.0 2016-06-03 10:46:06 UTC 2026-08-25 01:49:51 UTC methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate SmallMolecule Methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate is an organic compound with the chemical formula C8H7NO5S2 and an average molecular weight of 261.27 g/mol. Methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate belongs to the thiophene carboxylic acids and derivatives, a subclass of thiophenes within the organic compounds. This compound has been identified in or released from 19 recorded sources. These sources include aquatic systems and sediments, specifically groundwater, surface water, seawater, and freshwater. It is also found in drinking water and water supply sources, including drinking water, tap water, bottled water, and desalinated water. Within the sector of wastewater, sanitation, and biosolids, it appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically water coolers and water heaters. In the marine, shipping, and aquaculture sectors, the compound is present in ballast water and bilge water, while in agriculture and land management, it is found in irrigation water. Two additional sectors have also been recorded as sources. Recorded exposure routes for this compound include inhalation, oral, and touch. PMT C8H7NO5S2 261.27 260.976564677 methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate 897671-34-0 COC(=O)C1=CSC(C)=C1S(=O)(=O)N=C=O InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3 FFCIPXJXUSHWCI-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Thiophenes Thiophene carboxylic acids and derivatives Thiophene carboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organosulfonic acids and derivatives Sulfonyl isocyanates Aromatic heteromonocyclic compound Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid or derivatives Organosulfur compound Sulfonyl Sulfonyl isocyanate Thiophene carboxylic acid or derivatives Aromatic heteromonocyclic compounds Detected and Not Quantified logp 2.2 logp 1.21 ALOGPS logs -2.96 ALOGPS solubility 2.86e-01 g/l ALOGPS logp 1.31 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 4-(isocyanatosulfonyl)-5-methylthiophene-3-carboxylate ChemAxon average_mass 261.27 ChemAxon mono_mass 260.976564677 ChemAxon smiles COC(=O)C1=CSC(C)=C1S(=O)(=O)N=C=O ChemAxon formula C8H7NO5S2 ChemAxon inchi InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3 ChemAxon inchikey FFCIPXJXUSHWCI-UHFFFAOYSA-N ChemAxon polar_surface_area 89.87 ChemAxon refractivity 55.74 ChemAxon polarizability 22.65 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7224116550> 57957831 23353548