Phenylephrine-3-O-sulfate - ≥95% , CAS No.1242184-39-9

CAS: 1242184-39-9 Cat. No.: P954863 분자식: C₉H₁₃NO₅S 분자량: 247.270

등급 & 순도 ≥95%

Storage

Room temperature

사양

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

CNC[C@@H](C1=CC(=CC=C1)OS(=O)(=O)O)O

IUPAC Name

[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate

InChIKey

RNPCQQLCTVIPNU-VIFPVBQESA-N

INCHI

1S/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/t9-/m0/s1

분자량

247.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Organic sulfuric acids and derivatives
      • Subclass Arylsulfates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Organic sulfuric acids and derivatives
• Subclass: Arylsulfates
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylsulfates
• Alternative Parents: Phenoxy compounds Aralkylamines Sulfuric acid monoesters Secondary alcohols 1,2-aminoalcohols Dialkylamines Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylsulfate - Phenoxy compound - Aralkylamine - Monocyclic benzene moiety - Sulfuric acid monoester - Sulfate-ester - Sulfuric acid ester - Benzenoid - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Aromatic alcohol - Amine - Alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
• 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

화학 및 물리적 특성

• 분자량: 247.270 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 247.051 Da
• Monoisotopic Mass: 247.051 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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