1,8-Naphthosultone - ≥98%(HPLC) , CAS No.83-31-8

CAS: 83-31-8 Cat. No.: N134449 Molecular Weight: 206.22 Beilstein Registry Number: 19(3/4)323 EC Number: 201-468-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

Naphth[1,8-cd]-1,2-oxathiole,2,2-dioxide | {Naphth[1,8-cd]-1,2-oxathiole,} 2,2-dioxide | 1,8-Naphthasultone | A864275 | Naphtho[1,8-cd][1,2]oxathiole 2,2-dioxide | Naphthalene-1,8-sultone | 1-Naphthalenesulfonic acid, 8-hydroxy-, .gamma.-sultone | 1,8-Nap

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Naphth[1, 8-cd]-1, 2-oxathiole, 2, 2-dioxide | {Naphth[1, 8-cd]-1, 2-oxathiole, } 2, 2-dioxide | 1, 8-Naphthasultone | A864275 | Naphtho[1, 8-cd][1, 2]oxathiole 2, 2-dioxide | Naphthalene-1, 8-sultone | 1-Naphthalenesulfonic acid, 8-hydroxy-, .gamma.-sultone | 1, 8-Nap

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC2=C3C(=C1)OS(=O)(=O)C3=CC=C2
• IUPAC Name: 2-oxa-3λ6-thiatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 3,3-dioxide
• InChIKey: IEIADDVJUYQKAZ-UHFFFAOYSA-N
• INCHI: 1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H
• Isomeric SMILES: C1=CC2=C3C(=C1)OS(=O)(=O)C3=CC=C2
• WGK Germany: 3
• Molecular Weight: 206.22
• Beilstein: 19(3/4)323
• Reaxy-Rn: 9381
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9381&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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

• Melt Point(°C): 158 °C
• Molecular Weight: 206.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 206.004 Da
• Monoisotopic Mass: 206.004 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 330.000
• 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