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Phenylephrine Impurity 23

CAT: 1299-RM-P141223-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P141223-02Size:25 mg
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CAS Number
1242184-39-9
Synonyms
(R) -3- (1-hydroxy-2- (methylamino) ethyl) phenyl hydrogen sulfate
Molecular Formula
C9H13NO5S
Molecular Weight
247.27
Target Alternative Name
Phenylephrine
Product Name Synonym
(R) -3- (1-hydroxy-2- (methylamino) ethyl) phenyl hydrogen sulfate

Chemical Information

Phenylephrine-3-O-sulfate

Phenylephrine 3-O-sulfate is an aryl sulfate.

CAS Number1242184-39-9
PubChem CID90327798
IUPAC Name[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
Molecular FormulaC9H13NO5S
Molecular Weight247.27
XLogP-3.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity300
SMILES
CNC[C@@H](C1=CC(=CC=C1)OS(=O)(=O)O)O
InChI
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
InChIKey
RNPCQQLCTVIPNU-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Phenylephrine-3-O-sulfate
CAS: 1242184-39-9
CID: 90327798
Formula: C9H13NO5S
MW: 247.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.27
XLogP3-3.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass247.05144369
Monoisotopic Mass247.05144369
Topological Polar Surface Area104 Ų
Heavy Atom Count16
Formal Charge0
Complexity300
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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