4-Hydroxy-3-nitrobenzenesulfonamide , CAS No.24855-58-1

CAS: 24855-58-1 Cat. No.: H667992 分子式: C₆H₆N₂O₅S 分子量: 218.19 EC番号: 246-499-0 PubChem CID: 90631

Synonyms

4-Hydroxy-3-nitrobenzenesulfonamide | Benzenesulfonamide, 4-hydroxy-3-nitro- | 4-Hydroxy-3-nitrobenzenesulphonamide | 4-hydroxy-3-nitrobenzene-1-sulfonamide | 2-Nitro-4-sulfamide phenol | EINECS 246-499-0 | DTXSID8067028 | BDBM50466767 | GS1124 | MFCD0012

Storage

Room temperature

Specifications

同義語

4-Hydroxy-3-nitrobenzenesulfonamide | Benzenesulfonamide, 4-hydroxy-3-nitro- | 4-Hydroxy-3-nitrobenzenesulphonamide | 4-hydroxy-3-nitrobenzene-1-sulfonamide | 2-Nitro-4-sulfamide phenol | EINECS 246-499-0 | DTXSID8067028 | BDBM50466767 | GS1124 | MFCD0012

保管条件

Room temperature

製品の性質

ALogP

0.4

名前と識別子

カノニカル・スマイル

C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])O

IUPAC Name

4-hydroxy-3-nitrobenzenesulfonamide

InChIKey

SXSOYEBKXCZKDH-UHFFFAOYSA-N

INCHI

1S/C6H6N2O5S/c7-14(12,13)4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,(H2,7,12,13)

異性体SMILES

C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])O

PubChem CID

90631

分子量

218.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Benzenesulfonamides Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrophenol - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

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CA2 Tclin Carbonic anhydrase 2 (1 Activities)

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CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 218.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 218 Da
• Monoisotopic Mass: 218 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 316.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 24855-58-1, the molecular formula is C6H6N2O5S, and the molecular weight is 218.19 g/mol. InChIKey SXSOYEBKXCZKDH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.