ethyl sulfate

C2H5O4S- — CID 3804841

IUPACethyl sulfate
SMILESCCOS(=O)(=O)[O-]
InChIInChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
InChIKeyKIWBPDUYBMNFTB-UHFFFAOYSA-M
MW125.12 g/mol
LogP-0.52
Rot. Bonds2

About ethyl sulfate

ethyl sulfate (PubChem CID 3804841) has the molecular formula C2H5O4S- and a molecular weight of 125.12 g/mol. Its IUPAC name is ethyl sulfate.

Molecular Properties

Compound Nameethyl sulfate
PubChem CID3804841
Molecular FormulaC2H5O4S-
Molecular Weight125.12 g/mol
Exact Mass124.99
IUPAC Nameethyl sulfate
SMILESCCOS(=O)(=O)[O-]
InChIInChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
InChIKeyKIWBPDUYBMNFTB-UHFFFAOYSA-M
XLogP-0.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.12
LogP ≤ 5-0.52
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

Diethyl Sulfate
CID 6163
Ethyl Sulfate
CID 6004
Sulfuric acid, monoethyl ester, potassium salt (1:1)
CID 23680282
Chlorosulfuric acid, ethyl ester
CID 69359
Sulfuric acid, ethyl methyl ester
CID 69945
Sodium ethyl sulfate
CID 23680278
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
Sodium;1,1,2,2,2-pentadeuterioethyl sulfate
CID 46782931
Diethyl sulfate-d10
CID 71309939
Ethyl sulfate;hydron
CID 57448826
(Ethoxysulfinyl)oxidanide
CID 12658898
Ethyl fluosulfate
CID 88599587

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate?
The IUPAC name of ethyl sulfate (CID 3804841) is ethyl sulfate.
What is the SMILES notation for ethyl sulfate?
The canonical SMILES for ethyl sulfate is CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate?
The InChIKey is KIWBPDUYBMNFTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1.
What are the key properties of ethyl sulfate?
ethyl sulfate has a molecular weight of 125.12 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate is sourced from PubChem (CID 3804841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).