Chromotropic acid , CAS No.148-25-4

CAS: 148-25-4 Cat. No.: C108491 分子式: C₁₀H₈O₈S₂ 分子量: 320.3 EC番号: 205-712-7 PubChem CID: 67221

Synonyms

C.I. 16655 | NSC37043 | NSC-37043 | S596OD720M | EINECS 205-712-7 | F1995-0221 | AC1869 | NSC 37043 | FT-0617187 | 4,5-dihydroxynaphthalene-2,7-disulfonicacid | BBL000842 | 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy- | 4,5-dihydroxy-naphthalene-2,7-dis

Storage

Protected from light

Shipped In

Normal

仕様

同義語

C.I. 16655 | NSC37043 | NSC-37043 | S596OD720M | EINECS 205-712-7 | F1995-0221 | AC1869 | NSC 37043 | FT-0617187 | 4,5-dihydroxynaphthalene-2,7-disulfonicacid | BBL000842 | 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy- | 4,5-dihydroxy-naphthalene-2,7-dis

保管条件

Protected from light

入荷

Normal

名前と識別子

パブケム・シド

528770653

カノニカル・スマイル

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O

IUPAC Name

4,5-dihydroxynaphthalene-2,7-disulfonic acid

InChIKey

HLVXFWDLRHCZEI-UHFFFAOYSA-N

INCHI

1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)

異性体SMILES

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O

PubChem CID

67221

分子量

320.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: naphthalenesulfonic acid - naphthalenediols

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

化学的性質と物理的性質

• 感度: Light sensitive.
• 分子量: 320.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 319.966 Da
• Monoisotopic Mass: 319.966 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 507.000
• 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