(1R,2S)-2-Fluorocyclopropanamine 4-methylbenzenesulfonate - ≥97% , CAS No.143062-84-4

CAS: 143062-84-4 Cat. No.: R174184 Molecular Weight: 247.28 EC Number: 802-120-6 PubChem CID: 53350313

GRADE & PURITY ≥97%

Synonyms

(cis)-2-fluorocyclopropanamine 4-methylbenzenesulfonate | MFCD01861147 | SCHEMBL1477176 | EN300-7359679 | (1R, 2S)-2-Fluorocyclopropylamine 4-methylbenzenesulfonate | (1R,2S)-2-Fluorocyclopropanamine 4-methylbenzenesulfonate | CS3396 | Cyclopropanamine, 2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(cis)-2-fluorocyclopropanamine 4-methylbenzenesulfonate | MFCD01861147 | SCHEMBL1477176 | EN300-7359679 | (1R, 2S)-2-Fluorocyclopropylamine 4-methylbenzenesulfonate | (1R, 2S)-2-Fluorocyclopropanamine 4-methylbenzenesulfonate | CS3396 | Cyclopropanamine, 2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771160
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771160
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1C(C1F)N
• IUPAC Name: (1R,2S)-2-fluorocyclopropan-1-amine;4-methylbenzenesulfonic acid
• InChIKey: XUWZMHVPMZXIRU-LMLSDSMGSA-N
• INCHI: 1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/t;2-,3+/m.0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H]([C@H]1F)N
• PubChem CID: 53350313
• Molecular Weight: 247.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amine - Alkyl halide - Alkyl fluoride - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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: 247.290 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 247.068 Da
• Monoisotopic Mass: 247.068 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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