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

C9H19O7PS — CID 90002792

IUPAC(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
SMILESCCCOP(=O)(OCCC)OC1COS(=O)(=O)C1
InChIInChI=1S/C9H19O7PS/c1-3-5-13-17(10,14-6-4-2)16-9-7-15-18(11,12)8-9/h9H,3-8H2,1-2H3
InChIKeyCSVCTWPCEKKJGN-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.69
Rot. Bonds8

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

(2,2-dioxooxathiolan-4-yl) dipropyl phosphate (PubChem CID 90002792) has the molecular formula C9H19O7PS and a molecular weight of 302.29 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) dipropyl phosphate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
PubChem CID90002792
Molecular FormulaC9H19O7PS
Molecular Weight302.29 g/mol
Exact Mass302.06
IUPAC Name(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
SMILESCCCOP(=O)(OCCC)OC1COS(=O)(=O)C1
InChIInChI=1S/C9H19O7PS/c1-3-5-13-17(10,14-6-4-2)16-9-7-15-18(11,12)8-9/h9H,3-8H2,1-2H3
InChIKeyCSVCTWPCEKKJGN-UHFFFAOYSA-N
XLogP1.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.69
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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Related Compounds

4-ethoxyoxathiolane 2,2-dioxide
CID 166918828
(2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate
CID 90002965
4-dimethoxyphosphoryloxathiolane 2,2-dioxide
CID 156632531
diheptyl propyl phosphate
CID 22497721
(2,2-dioxooxathian-4-yl) 2-diethoxyphosphorylacetate
CID 90003404
diiodo propyl phosphate
CID 175578929
(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
CID 71187849
(2,2-dioxooxathiolan-4-yl) prop-2-ynyl sulfate
CID 155228865
4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]oxathiolane 2,2-dioxide
CID 172548148
bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
CID 146281479
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950

Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-4-yl) dipropyl phosphate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) dipropyl phosphate (CID 90002792) is (2,2-dioxooxathiolan-4-yl) dipropyl phosphate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) dipropyl phosphate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) dipropyl phosphate is CCCOP(=O)(OCCC)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) dipropyl phosphate?
The InChIKey is CSVCTWPCEKKJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O7PS/c1-3-5-13-17(10,14-6-4-2)16-9-7-15-18(11,12)8-9/h9H,3-8H2,1-2H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) dipropyl phosphate?
(2,2-dioxooxathiolan-4-yl) dipropyl phosphate has a molecular weight of 302.29 g/mol, XLogP of 1.69, 8 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) dipropyl phosphate is sourced from PubChem (CID 90002792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).