sodium;ethyl sulfate;hydrate

C2H7NaO5S — CID 25022159

IUPACsodium;ethyl sulfate;hydrate
SMILESCCOS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C2H6O4S.Na.H2O/c1-2-6-7(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1
InChIKeyPYUOPTRTUJQSKV-UHFFFAOYSA-M
MW166.13 g/mol
LogP-4.34
Rot. Bonds2

About sodium;ethyl sulfate;hydrate

sodium;ethyl sulfate;hydrate (PubChem CID 25022159) has the molecular formula C2H7NaO5S and a molecular weight of 166.13 g/mol. Its IUPAC name is sodium;ethyl sulfate;hydrate.

Molecular Properties

Compound Namesodium;ethyl sulfate;hydrate
PubChem CID25022159
Molecular FormulaC2H7NaO5S
Molecular Weight166.13 g/mol
Exact Mass165.99
IUPAC Namesodium;ethyl sulfate;hydrate
SMILESCCOS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C2H6O4S.Na.H2O/c1-2-6-7(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1
InChIKeyPYUOPTRTUJQSKV-UHFFFAOYSA-M
XLogP-4.34
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-4.34
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

Ethyl Sulfate
CID 6004
Sodium ethyl sulfate
CID 23680278
Ethyl sulfate anion
CID 3804841
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
Sodium;1,1,2,2,2-pentadeuterioethyl sulfate
CID 46782931
Ethyl sulfate;hydron
CID 57448826
Ethoxy sulfuric acid
CID 18469854
Athylschwefelsauremonohydrat
CID 19910537
Calcium ethyl hydrogen sulfate
CID 21115059
Magnesium ethyl hydrogen sulfate
CID 21116015
Ethyl hydrogen sulfate;gadolinium(3+)
CID 139594489
Ethyl hydrogen sulfate;neodymium(3+)
CID 139594973

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl sulfate;hydrate?
The IUPAC name of sodium;ethyl sulfate;hydrate (CID 25022159) is sodium;ethyl sulfate;hydrate.
What is the SMILES notation for sodium;ethyl sulfate;hydrate?
The canonical SMILES for sodium;ethyl sulfate;hydrate is CCOS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;ethyl sulfate;hydrate?
The InChIKey is PYUOPTRTUJQSKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O4S.Na.H2O/c1-2-6-7(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1.
What are the key properties of sodium;ethyl sulfate;hydrate?
sodium;ethyl sulfate;hydrate has a molecular weight of 166.13 g/mol, XLogP of -4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl sulfate;hydrate is sourced from PubChem (CID 25022159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).