diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate

C11H18O5S2 — CID 158288076

IUPACdiethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate
SMILESCC[S+](CC)c1ccc(O)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C10H14OS.CH4O4S/c1-3-12(4-2)10-7-5-9(11)6-8-10;1-5-6(2,3)4/h5-8H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGLAIKLRPDWKHRY-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.50
Rot. Bonds4

About diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate

diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate (PubChem CID 158288076) has the molecular formula C11H18O5S2 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate.

Molecular Properties

Compound Namediethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate
PubChem CID158288076
Molecular FormulaC11H18O5S2
Molecular Weight294.39 g/mol
Exact Mass294.06
IUPAC Namediethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate
SMILESCC[S+](CC)c1ccc(O)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C10H14OS.CH4O4S/c1-3-12(4-2)10-7-5-9(11)6-8-10;1-5-6(2,3)4/h5-8H,3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGLAIKLRPDWKHRY-UHFFFAOYSA-N
XLogP1.50
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate?
The IUPAC name of diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate (CID 158288076) is diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate.
What is the SMILES notation for diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate?
The canonical SMILES for diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate is CC[S+](CC)c1ccc(O)cc1.COS(=O)(=O)[O-].
What is the InChIKey of diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate?
The InChIKey is GLAIKLRPDWKHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS.CH4O4S/c1-3-12(4-2)10-7-5-9(11)6-8-10;1-5-6(2,3)4/h5-8H,3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate?
diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate has a molecular weight of 294.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate is sourced from PubChem (CID 158288076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).