Kyselina o-tosyl-h - ≥98% , CAS No.6837-93-0

CAS: 6837-93-0 Cat. No.: K1053477 PubChem CID: 23270

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC3=CC(=CC(=C32)N)S(=O)(=O)O)S(=O)(=O)O
• IUPAC Name: 4-amino-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid
• InChIKey: ZIQWUYNDHGXLIN-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO9S3/c1-10-2-4-12(5-3-10)30(25,26)27-16-9-14(29(22,23)24)7-11-6-13(28(19,20)21)8-15(18)17(11)16/h2-9H,18H2,1H3,(H,19,20,21)(H,22,23,24)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC3=CC(=CC(=C32)N)S(=O)(=O)O)S(=O)(=O)O
• Alternate CAS: 6837-93-0
• PubChem CID: 23270
• NSC Number: 16168

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 p-Methylbenzenesulfonates Benzenesulfonate esters Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Organosulfonic acid esters Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - Benzenesulfonate ester - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Molecular Weight: 473.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 472.991 Da
• Monoisotopic Mass: 472.991 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 922.000
• 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