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

C5H13O7PS — CID 90002965

IUPAC(2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate
SMILESCOP(=O)(OC)OC1COS(O)(O)C1
InChIInChI=1S/C5H13O7PS/c1-9-13(6,10-2)12-5-3-11-14(7,8)4-5/h5,7-8H,3-4H2,1-2H3
InChIKeyFXJFOBKUASGRGI-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.47
Rot. Bonds4

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

(2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate (PubChem CID 90002965) has the molecular formula C5H13O7PS and a molecular weight of 248.19 g/mol. Its IUPAC name is (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate.

Molecular Properties

Compound Name(2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate
PubChem CID90002965
Molecular FormulaC5H13O7PS
Molecular Weight248.19 g/mol
Exact Mass248.01
IUPAC Name(2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate
SMILESCOP(=O)(OC)OC1COS(O)(O)C1
InChIInChI=1S/C5H13O7PS/c1-9-13(6,10-2)12-5-3-11-14(7,8)4-5/h5,7-8H,3-4H2,1-2H3
InChIKeyFXJFOBKUASGRGI-UHFFFAOYSA-N
XLogP1.47
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dioxooxathiolan-4-yl) dipropyl phosphate
CID 90002792
cyclohexyl dimethyl phosphate;N,N-dimethylmethanamine
CID 174717121
cyclopentyl fluoro methyl phosphate
CID 66729749
4-dimethoxyphosphoryloxathiolane 2,2-dioxide
CID 156632531
(2,2-dihydroxyoxathian-4-yl) 2-diethoxyphosphorylacetate
CID 90003405
(2,2-dihydroxyoxathian-4-yl) formate
CID 90003084
cyclohexyl ethyl methyl phosphate
CID 66729683
hydroxy dimethyl phosphate
CID 126582959
4-ethoxyoxathiolane 2,2-dioxide
CID 166918828
bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate
CID 171402334
(2,2-dihydroxyoxathian-4-yl) (4-methylphenyl) carbonate
CID 90004266
potassium;hydride;phosphoric acid;trimethyl phosphate
CID 174889020

Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate?
The IUPAC name of (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate (CID 90002965) is (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate.
What is the SMILES notation for (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate?
The canonical SMILES for (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate is COP(=O)(OC)OC1COS(O)(O)C1.
What is the InChIKey of (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate?
The InChIKey is FXJFOBKUASGRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O7PS/c1-9-13(6,10-2)12-5-3-11-14(7,8)4-5/h5,7-8H,3-4H2,1-2H3.
What are the key properties of (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate?
(2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate has a molecular weight of 248.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxyoxathiolan-4-yl) dimethyl phosphate is sourced from PubChem (CID 90002965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).