alfa-(4-Toluenesulfonyl)-4-methoxybenzylisocyanide - ≥95% , CAS No.263389-54-4

CAS: 263389-54-4 Cat. No.: A183274 Molecular Weight: 301.4

GRADE & PURITY ≥95%

Synonyms

QIJRGVGFTZWYNF-UHFFFAOYSA-N | AKOS005257480 | 1-[isocyano-(4-methoxyphenyl)methyl]sulfonyl-4-methylbenzene | 1-[[Isocyano(4-methoxyphenyl)methyl]sulfonyl]-4-methylbenzene | A5237 | AB18984 | alfa-(4-Toluenesulfonyl)-4-methoxybenzylisocyanide | FT-0604143

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

QIJRGVGFTZWYNF-UHFFFAOYSA-N | AKOS005257480 | 1-[isocyano-(4-methoxyphenyl)methyl]sulfonyl-4-methylbenzene | 1-[[Isocyano(4-methoxyphenyl)methyl]sulfonyl]-4-methylbenzene | A5237 | AB18984 | alfa-(4-Toluenesulfonyl)-4-methoxybenzylisocyanide | FT-0604143

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=C(C=C2)OC)[N+]#[C-]
• IUPAC Name: 1-[isocyano-(4-methoxyphenyl)methyl]sulfonyl-4-methylbenzene
• InChIKey: QIJRGVGFTZWYNF-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO3S/c1-12-4-10-15(11-5-12)21(18,19)16(17-2)13-6-8-14(20-3)9-7-13/h4-11,16H,1,3H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=C(C=C2)OC)[N+]#[C-]
• Molecular Weight: 301.4
• Reaxy-Rn: 7651733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7651733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Sulfones Organic isocyanides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Sulfonyl - Sulfone - Ether - Organic isocyanide - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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: 301.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 301.077 Da
• Monoisotopic Mass: 301.077 Da
• Topological Polar Surface Area: 56.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1