diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate

C15H21O6PS — CID 11325851

IUPACdiethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate
SMILESC=CCS(=O)(=O)c1ccccc1C(=C)OP(=O)(OCC)OCC
InChIInChI=1S/C15H21O6PS/c1-5-12-23(17,18)15-11-9-8-10-14(15)13(4)21-22(16,19-6-2)20-7-3/h5,8-11H,1,4,6-7,12H2,2-3H3
InChIKeyIFXPMMQRVMJYON-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.81
Rot. Bonds10

About diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate

diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate (PubChem CID 11325851) has the molecular formula C15H21O6PS and a molecular weight of 360.37 g/mol. Its IUPAC name is diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate.

Molecular Properties

Compound Namediethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate
PubChem CID11325851
Molecular FormulaC15H21O6PS
Molecular Weight360.37 g/mol
Exact Mass360.08
IUPAC Namediethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate
SMILESC=CCS(=O)(=O)c1ccccc1C(=C)OP(=O)(OCC)OCC
InChIInChI=1S/C15H21O6PS/c1-5-12-23(17,18)15-11-9-8-10-14(15)13(4)21-22(16,19-6-2)20-7-3/h5,8-11H,1,4,6-7,12H2,2-3H3
InChIKeyIFXPMMQRVMJYON-UHFFFAOYSA-N
XLogP3.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate?
The IUPAC name of diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate (CID 11325851) is diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate.
What is the SMILES notation for diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate?
The canonical SMILES for diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate is C=CCS(=O)(=O)c1ccccc1C(=C)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate?
The InChIKey is IFXPMMQRVMJYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O6PS/c1-5-12-23(17,18)15-11-9-8-10-14(15)13(4)21-22(16,19-6-2)20-7-3/h5,8-11H,1,4,6-7,12H2,2-3H3.
What are the key properties of diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate?
diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate has a molecular weight of 360.37 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-prop-2-enylsulfonylphenyl)ethenyl phosphate is sourced from PubChem (CID 11325851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).