D&C Red No. 8 , CAS No.2092-56-0

CAS: 2092-56-0 Cat. No.: D993907 분자식: C₁₇H₁₂ClN₂NaO₄S 분자량: 398.800 EC 번호: EINECS218-248-5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Na+]
• IUPAC Name: sodium;5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
• InChIKey: LLELVHKMCSBMCX-UHFFFAOYSA-M
• INCHI: 1S/C17H13ClN2O4S.Na/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2-9,21H,1H3,(H,22,23,24);/q;+1/p-1
• 분자량: 398.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Naphthalenes 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Toluenes Phenoxides Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids Azo compounds Organic metal halides Propargyl-type 1,3-dipolar organic compounds Organochlorides Hydrocarbon derivatives Organooxygen compounds Organic oxides Organic sodium salts Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: P-methylbenzenesulfonate - Naphthalene - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxide - Toluene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Organosulfonic acid - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic metal halide - Organic alkali metal salt - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

화학 및 물리적 특성

• 분자량: 398.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 398.01 Da
• Monoisotopic Mass: 398.01 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 600.000
• 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: 2

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