bis(1,1,2,2,2-pentadeuterioethyl) sulfate

C4H10O4S — CID 71309939

IUPACbis(1,1,2,2,2-pentadeuterioethyl) sulfate
SMILES[2H]C([2H])([2H])C([2H])([2H])OS(=O)(=O)OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKeyDENRZWYUOJLTMF-MWUKXHIBSA-N
MW164.25 g/mol
LogP0.30
Rot. Bonds6

About bis(1,1,2,2,2-pentadeuterioethyl) sulfate

bis(1,1,2,2,2-pentadeuterioethyl) sulfate (PubChem CID 71309939) has the molecular formula C4H10O4S and a molecular weight of 164.25 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentadeuterioethyl) sulfate.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentadeuterioethyl) sulfate
PubChem CID71309939
Molecular FormulaC4H10O4S
Molecular Weight164.25 g/mol
Exact Mass164.09
IUPAC Namebis(1,1,2,2,2-pentadeuterioethyl) sulfate
SMILES[2H]C([2H])([2H])C([2H])([2H])OS(=O)(=O)OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKeyDENRZWYUOJLTMF-MWUKXHIBSA-N
XLogP0.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl Sulfate
CID 6163
Sulfurous acid, diethyl ester
CID 12197
Sulfuric acid, dipropyl ester
CID 69015
Diisopropyl sulfate
CID 18096
Sulfuric acid, ethyl methyl ester
CID 69945
Butyl sulfate
CID 4437320
Ethyl sulfate anion
CID 3804841
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Ethyl ethylene sulfate
CID 150173
ethyl hydrogen sulphate, nickel(2+) salt
CID 56843838
Ethyl sulfate;hydron
CID 57448826
Butyl ethyl sulfate
CID 79979

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentadeuterioethyl) sulfate?
The IUPAC name of bis(1,1,2,2,2-pentadeuterioethyl) sulfate (CID 71309939) is bis(1,1,2,2,2-pentadeuterioethyl) sulfate.
What is the SMILES notation for bis(1,1,2,2,2-pentadeuterioethyl) sulfate?
The canonical SMILES for bis(1,1,2,2,2-pentadeuterioethyl) sulfate is [2H]C([2H])([2H])C([2H])([2H])OS(=O)(=O)OC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of bis(1,1,2,2,2-pentadeuterioethyl) sulfate?
The InChIKey is DENRZWYUOJLTMF-MWUKXHIBSA-N. The full InChI is InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2.
What are the key properties of bis(1,1,2,2,2-pentadeuterioethyl) sulfate?
bis(1,1,2,2,2-pentadeuterioethyl) sulfate has a molecular weight of 164.25 g/mol, XLogP of 0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentadeuterioethyl) sulfate is sourced from PubChem (CID 71309939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).