diethyl sulfate;iodoethane

C6H15IO4S — CID 157176238

IUPACdiethyl sulfate;iodoethane
SMILESCCI.CCOS(=O)(=O)OCC
InChIInChI=1S/C4H10O4S.C2H5I/c1-3-7-9(5,6)8-4-2;1-2-3/h3-4H2,1-2H3;2H2,1H3
InChIKeyAOAOJELQTYQMIW-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.75
Rot. Bonds4

About diethyl sulfate;iodoethane

diethyl sulfate;iodoethane (PubChem CID 157176238) has the molecular formula C6H15IO4S and a molecular weight of 310.15 g/mol. Its IUPAC name is diethyl sulfate;iodoethane.

Molecular Properties

Compound Namediethyl sulfate;iodoethane
PubChem CID157176238
Molecular FormulaC6H15IO4S
Molecular Weight310.15 g/mol
Exact Mass309.97
IUPAC Namediethyl sulfate;iodoethane
SMILESCCI.CCOS(=O)(=O)OCC
InChIInChI=1S/C4H10O4S.C2H5I/c1-3-7-9(5,6)8-4-2;1-2-3/h3-4H2,1-2H3;2H2,1H3
InChIKeyAOAOJELQTYQMIW-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 159839688
CID 159839688
diethyl sulfate;sulfuric acid
CID 158458335
ethyl propyl sulfate;hydrochloride
CID 175489043
ethyl fluoro sulfate
CID 88599587
ethyl octyl sulfate
CID 22483719
sodium;ethyl prop-2-enyl sulfate;hydride
CID 173210575
lithium;ethoxysulfonyl methanesulfonate;hydride
CID 174759292
ethoxysulfonyl sulfite
CID 57240233
1-chloroethyl ethyl sulfate
CID 129187155
N,N-dimethylethanamine;ethyl prop-2-enyl sulfate
CID 87856591
ethyl hydrogen sulfate
CID 6004
bromosulfonyloxyethane
CID 154228998

Frequently Asked Questions

What is the IUPAC name of diethyl sulfate;iodoethane?
The IUPAC name of diethyl sulfate;iodoethane (CID 157176238) is diethyl sulfate;iodoethane.
What is the SMILES notation for diethyl sulfate;iodoethane?
The canonical SMILES for diethyl sulfate;iodoethane is CCI.CCOS(=O)(=O)OCC.
What is the InChIKey of diethyl sulfate;iodoethane?
The InChIKey is AOAOJELQTYQMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S.C2H5I/c1-3-7-9(5,6)8-4-2;1-2-3/h3-4H2,1-2H3;2H2,1H3.
What are the key properties of diethyl sulfate;iodoethane?
diethyl sulfate;iodoethane has a molecular weight of 310.15 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl sulfate;iodoethane is sourced from PubChem (CID 157176238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).