sodium 1,1,2,2,2-pentadeuterioethyl sulfate

C2H5NaO4S — CID 46782931

IUPACsodium 1,1,2,2,2-pentadeuterioethyl sulfate
SMILES[2H]C([2H])([2H])C([2H])([2H])OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1/i1D3,2D2;
InChIKeyRRLOOYQHUHGIRJ-LUIAAVAXSA-M
MW153.15 g/mol
LogP-3.51
Rot. Bonds3

About sodium 1,1,2,2,2-pentadeuterioethyl sulfate

sodium 1,1,2,2,2-pentadeuterioethyl sulfate (PubChem CID 46782931) has the molecular formula C2H5NaO4S and a molecular weight of 153.15 g/mol. Its IUPAC name is sodium 1,1,2,2,2-pentadeuterioethyl sulfate.

Molecular Properties

Compound Namesodium 1,1,2,2,2-pentadeuterioethyl sulfate
PubChem CID46782931
Molecular FormulaC2H5NaO4S
Molecular Weight153.15 g/mol
Exact Mass153.01
IUPAC Namesodium 1,1,2,2,2-pentadeuterioethyl sulfate
SMILES[2H]C([2H])([2H])C([2H])([2H])OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1/i1D3,2D2;
InChIKeyRRLOOYQHUHGIRJ-LUIAAVAXSA-M
XLogP-3.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.15
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Sulfuric acid, monoethyl ester, potassium salt (1:1)
CID 23680282
Sulfuric acid, ethyl methyl ester
CID 69945
Sodium ethyl sulfate
CID 23680278
Ethyl sulfate anion
CID 3804841
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
Ethyl sulfate;hydron
CID 57448826
Ethyl fluosulfate
CID 88599587
Sodium isopropyl sulfate
CID 23669914
Sodium ethylsulphite
CID 23687551
Aethylschwefelsaures Silber
CID 89926795
Sodium ethyl sulfate monohydrate
CID 25022159
athylunterschwefligsaurem Natrium
CID 129642487

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,2-pentadeuterioethyl sulfate?
The IUPAC name of sodium 1,1,2,2,2-pentadeuterioethyl sulfate (CID 46782931) is sodium 1,1,2,2,2-pentadeuterioethyl sulfate.
What is the SMILES notation for sodium 1,1,2,2,2-pentadeuterioethyl sulfate?
The canonical SMILES for sodium 1,1,2,2,2-pentadeuterioethyl sulfate is [2H]C([2H])([2H])C([2H])([2H])OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,2,2,2-pentadeuterioethyl sulfate?
The InChIKey is RRLOOYQHUHGIRJ-LUIAAVAXSA-M. The full InChI is InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1/i1D3,2D2;.
What are the key properties of sodium 1,1,2,2,2-pentadeuterioethyl sulfate?
sodium 1,1,2,2,2-pentadeuterioethyl sulfate has a molecular weight of 153.15 g/mol, XLogP of -3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,2-pentadeuterioethyl sulfate is sourced from PubChem (CID 46782931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).