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

C5H11O7PS — CID 90002964

IUPAC(2,2-dioxooxathiolan-4-yl) dimethyl phosphate
SMILESCOP(=O)(OC)OC1COS(=O)(=O)C1
InChIInChI=1S/C5H11O7PS/c1-9-13(6,10-2)12-5-3-11-14(7,8)4-5/h5H,3-4H2,1-2H3
InChIKeyKAGSGMXHMODTIF-UHFFFAOYSA-N
MW246.18 g/mol
LogP0.13
Rot. Bonds4

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

(2,2-dioxooxathiolan-4-yl) dimethyl phosphate (PubChem CID 90002964) has the molecular formula C5H11O7PS and a molecular weight of 246.18 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) dimethyl phosphate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) dimethyl phosphate
PubChem CID90002964
Molecular FormulaC5H11O7PS
Molecular Weight246.18 g/mol
Exact Mass246.00
IUPAC Name(2,2-dioxooxathiolan-4-yl) dimethyl phosphate
SMILESCOP(=O)(OC)OC1COS(=O)(=O)C1
InChIInChI=1S/C5H11O7PS/c1-9-13(6,10-2)12-5-3-11-14(7,8)4-5/h5H,3-4H2,1-2H3
InChIKeyKAGSGMXHMODTIF-UHFFFAOYSA-N
XLogP0.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 50.13
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) dimethyl phosphate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) dimethyl phosphate (CID 90002964) is (2,2-dioxooxathiolan-4-yl) dimethyl phosphate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) dimethyl phosphate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) dimethyl phosphate is COP(=O)(OC)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) dimethyl phosphate?
The InChIKey is KAGSGMXHMODTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O7PS/c1-9-13(6,10-2)12-5-3-11-14(7,8)4-5/h5H,3-4H2,1-2H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) dimethyl phosphate?
(2,2-dioxooxathiolan-4-yl) dimethyl phosphate has a molecular weight of 246.18 g/mol, XLogP of 0.13, 4 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) dimethyl phosphate is sourced from PubChem (CID 90002964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).