| Canonical Smiles | C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)S |
|---|---|
| IUPAC Name | 5-nitro-2-sulfanylbenzoic acid |
| InChIKey | YHKUPPYODIHLRV-UHFFFAOYSA-N |
| INCHI | 1S/C7H5NO4S/c9-7(10)5-3-4(8(11)12)1-2-6(5)13/h1-3,13H,(H,9,10) |
| Molecular Weight | 199.19 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzoic acids and derivatives |
| Alternative Parents | O-sulfanylbenzoic acids Benzoic acids Nitrobenzenes Thiophenols Benzoyl derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Thiols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzoate - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophenol - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Arylthiol - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 199.190 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 198.994 Da |
| Monoisotopic Mass | 198.994 Da |
| Topological Polar Surface Area | 84.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 227.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
