Policresulen - 50% aqueous solution , CAS No.101418-00-2

CAS: 101418-00-2 Cat. No.: P302076 Formule: (C₈H₁₀O₅S)n Numéro CE: 851-514-4 PubChem CID: 3050404

GRADE & PURITY 50% aqueous solution

Synonyms

5,5'-(4-hydroxy-2-methyl-5-sulfo-1,3-phenylene)bis(methylene)bis(2-hydroxy-4-methylbenzenesulfonic acid) | BCP22334 | Policresulen 50% aqueous solution | Q-100023 | F82952 | AKOS015897324 | DTXSID70143913 | FT-0631012 | Q906883 | SCHEMBL1070408 | 2-hydrox

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

5,5'-(4-hydroxy-2-methyl-5-sulfo-1,3-phenylene)bis(methylene)bis(2-hydroxy-4-methylbenzenesulfonic acid) | BCP22334 | Policresulen 50% aqueous solution | Q-100023 | F82952 | AKOS015897324 | DTXSID70143913 | FT-0631012 | Q906883 | SCHEMBL1070408 | 2-hydrox

Spécifications et pureté

50% aqueous solution

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Noms et identifiants

Pubchem Sid

504762380

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762380

Sourires canoniques

CC1=CC(=C(C=C1CC2=CC(=C(C(=C2C)CC3=CC(=C(C=C3C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O

IUPAC Name

2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid

InChIKey

ACZKMKGNTMOPBD-UHFFFAOYSA-N

INCHI

1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

Isomères SMILES

CC1=CC(=C(C=C1CC2=CC(=C(C(=C2C)CC3=CC(=C(C=C3C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O

PubChem CID

3050404

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Diphenylmethanes p-Methylbenzenesulfonates Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Diphenylmethane - P-methylbenzenesulfonate - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - M-cresol - Toluene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

Cibles associées (non humaines)

BHK-21 (725 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 588.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 588.043 Da
• Monoisotopic Mass: 588.043 Da
• Topological Polar Surface Area: 249.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1140.000
• 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