diethyl sulfate;sulfuric acid

C4H12O8S2 — CID 158458335

IUPACdiethyl sulfate;sulfuric acid
SMILESCCOS(=O)(=O)OCC.O=S(=O)(O)O
InChIInChI=1S/C4H10O4S.H2O4S/c1-3-7-9(5,6)8-4-2;1-5(2,3)4/h3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyHEVRWDOGKYKUMR-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.35
Rot. Bonds4

About diethyl sulfate;sulfuric acid

diethyl sulfate;sulfuric acid (PubChem CID 158458335) has the molecular formula C4H12O8S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is diethyl sulfate;sulfuric acid.

Molecular Properties

Compound Namediethyl sulfate;sulfuric acid
PubChem CID158458335
Molecular FormulaC4H12O8S2
Molecular Weight252.27 g/mol
Exact Mass252.00
IUPAC Namediethyl sulfate;sulfuric acid
SMILESCCOS(=O)(=O)OCC.O=S(=O)(O)O
InChIInChI=1S/C4H10O4S.H2O4S/c1-3-7-9(5,6)8-4-2;1-5(2,3)4/h3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyHEVRWDOGKYKUMR-UHFFFAOYSA-N
XLogP-0.35
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 159839688
diethyl sulfate;iodoethane
CID 157176238
ethyl hydrogen sulfate
CID 6004
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
sodium;ethyl prop-2-enyl sulfate;hydride
CID 173210575
ethyl propyl sulfate;hydrochloride
CID 175489043
ethyl fluoro sulfate
CID 88599587
ethoxy-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 20526997
CID 175068530
CID 175068530
CID 87964980
CID 87964980
CID 173432224
CID 173432224
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952

Frequently Asked Questions

What is the IUPAC name of diethyl sulfate;sulfuric acid?
The IUPAC name of diethyl sulfate;sulfuric acid (CID 158458335) is diethyl sulfate;sulfuric acid.
What is the SMILES notation for diethyl sulfate;sulfuric acid?
The canonical SMILES for diethyl sulfate;sulfuric acid is CCOS(=O)(=O)OCC.O=S(=O)(O)O.
What is the InChIKey of diethyl sulfate;sulfuric acid?
The InChIKey is HEVRWDOGKYKUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S.H2O4S/c1-3-7-9(5,6)8-4-2;1-5(2,3)4/h3-4H2,1-2H3;(H2,1,2,3,4).
What are the key properties of diethyl sulfate;sulfuric acid?
diethyl sulfate;sulfuric acid has a molecular weight of 252.27 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl sulfate;sulfuric acid is sourced from PubChem (CID 158458335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).