Trans-[4-(methylamino)cyclohexyl]methanesulfonic acid - ≥97% , CAS No.2124221-12-9

CAS: 2124221-12-9 Cat. No.: T631715 Molecular Weight: 207.29 EC Number: 841-889-2 PubChem CID: 130297570

GRADE & PURITY ≥97%

Synonyms

Trans-[4-(methylamino)cyclohexyl]methanesulfonic acid | 2124221-12-9 | trans-(4-(Methylamino)cyclohexyl)methanesulfonic acid | [4-(methylamino)cyclohexyl]methanesulfonic acid | (4-(Methylamino)cyclohexyl)methanesulfonic acid | SCHEMBL19205844 | SCHEMBL192

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Trans-[4-(methylamino)cyclohexyl]methanesulfonic acid | 2124221-12-9 | trans-(4-(Methylamino)cyclohexyl)methanesulfonic acid | [4-(methylamino)cyclohexyl]methanesulfonic acid | (4-(Methylamino)cyclohexyl)methanesulfonic acid | SCHEMBL19205844 | SCHEMBL192

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CNC1CCC(CC1)CS(=O)(=O)O
• IUPAC Name: [4-(methylamino)cyclohexyl]methanesulfonic acid
• InChIKey: VFGKCJQWKDYLOI-UHFFFAOYSA-N
• INCHI: 1S/C8H17NO3S/c1-9-8-4-2-7(3-5-8)6-13(10,11)12/h7-9H,2-6H2,1H3,(H,10,11,12)
• PubChem CID: 130297570
• Molecular Weight: 207.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sulfonyl - Organosulfonic acid - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen 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: 207.290 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 207.093 Da
• Monoisotopic Mass: 207.093 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 237.000
• 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