(2,2-dioxooxathiolan-4-yl) diethyl phosphate

C7H15O7PS — CID 90002877

IUPAC(2,2-dioxooxathiolan-4-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H15O7PS/c1-3-11-15(8,12-4-2)14-7-5-13-16(9,10)6-7/h7H,3-6H2,1-2H3
InChIKeyOXZSGRDTIKTVKK-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.91
Rot. Bonds6

About (2,2-dioxooxathiolan-4-yl) diethyl phosphate

(2,2-dioxooxathiolan-4-yl) diethyl phosphate (PubChem CID 90002877) has the molecular formula C7H15O7PS and a molecular weight of 274.23 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) diethyl phosphate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) diethyl phosphate
PubChem CID90002877
Molecular FormulaC7H15O7PS
Molecular Weight274.23 g/mol
Exact Mass274.03
IUPAC Name(2,2-dioxooxathiolan-4-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H15O7PS/c1-3-11-15(8,12-4-2)14-7-5-13-16(9,10)6-7/h7H,3-6H2,1-2H3
InChIKeyOXZSGRDTIKTVKK-UHFFFAOYSA-N
XLogP0.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-4-yl) diethyl phosphate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) diethyl phosphate (CID 90002877) is (2,2-dioxooxathiolan-4-yl) diethyl phosphate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) diethyl phosphate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) diethyl phosphate is CCOP(=O)(OCC)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) diethyl phosphate?
The InChIKey is OXZSGRDTIKTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O7PS/c1-3-11-15(8,12-4-2)14-7-5-13-16(9,10)6-7/h7H,3-6H2,1-2H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) diethyl phosphate?
(2,2-dioxooxathiolan-4-yl) diethyl phosphate has a molecular weight of 274.23 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) diethyl phosphate is sourced from PubChem (CID 90002877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).