[3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium

C19H19O3S+ — CID 59850772

IUPAC[3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OCC(=O)C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19O3S/c1-15(2)19(21)22-13-16(20)14-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,1,13-14H2,2H3/q+1
InChIKeyFPERSVROIZFLSC-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.41
Rot. Bonds7

About [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium

[3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium (PubChem CID 59850772) has the molecular formula C19H19O3S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium
PubChem CID59850772
Molecular FormulaC19H19O3S+
Molecular Weight327.43 g/mol
Exact Mass327.10
IUPAC Name[3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium
SMILESC=C(C)C(=O)OCC(=O)C[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19O3S/c1-15(2)19(21)22-13-16(20)14-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,1,13-14H2,2H3/q+1
InChIKeyFPERSVROIZFLSC-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium (CID 59850772) is [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium is C=C(C)C(=O)OCC(=O)C[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium?
The InChIKey is FPERSVROIZFLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19O3S/c1-15(2)19(21)22-13-16(20)14-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,1,13-14H2,2H3/q+1.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium?
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium has a molecular weight of 327.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-2-oxopropyl]-diphenylsulfanium is sourced from PubChem (CID 59850772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).