1.0 2016-06-03 11:35:00 UTC 2026-08-25 01:50:10 UTC Benzoic acid, 4-(methylsulfonyl)-2-nitro- SmallMolecule Benzoic acid, 4-(methylsulfonyl)-2-nitro- (C8H7NO6S) is an organic compound with an average molecular weight of 245.21 g/mol. Benzoic acid, 4-(methylsulfonyl)-2-nitro- belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in seawater, freshwater, surface water, and groundwater. It is also present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it is recorded in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is associated with marine, shipping, and aquaculture through ballast water and bilge water, as well as with agriculture and land management via irrigation water. It has also been detected in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers, along with two other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch. PMT C8H7NO6S 245.21 244.999408123 4-methanesulfonyl-2-nitrobenzoic acid 4-methanesulfonyl-2-nitrobenzoic acid 110964-79-9 CS(=O)(=O)C1=CC(=C(C=C1)C(O)=O)N(=O)=O InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11) QNOUABMNRMROSL-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Nitrobenzoic acids and derivatives Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Sulfones Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound Benzenesulfonyl group Benzoic acid Benzoyl C-nitro compound Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Nitroaromatic compound Nitrobenzene Nitrobenzoate Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Propargyl-type 1,3-dipolar organic compound Sulfone Sulfonyl Aromatic homomonocyclic compounds Detected and Not Quantified logp 0.7 logp 0.41 ALOGPS logs -3.30 ALOGPS solubility 1.22e-01 g/l ALOGPS logp 0.41 ChemAxon pka_strongest_acidic 1.78 ChemAxon iupac 4-methanesulfonyl-2-nitrobenzoic acid ChemAxon average_mass 245.21 ChemAxon mono_mass 244.999408123 ChemAxon smiles CS(=O)(=O)C1=CC(=C(C=C1)C(O)=O)N(=O)=O ChemAxon formula C8H7NO6S ChemAxon inchi InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11) ChemAxon inchikey QNOUABMNRMROSL-UHFFFAOYSA-N ChemAxon polar_surface_area 117.26 ChemAxon refractivity 54.64 ChemAxon polarizability 20.82 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72a9032c80> 184292 160237