diethoxy sulfate;ethanol

C6H16O7S — CID 88510897

IUPACdiethoxy sulfate;ethanol
SMILESCCO.CCOOS(=O)(=O)OOCC
InChIInChI=1S/C4H10O6S.C2H6O/c1-3-7-9-11(5,6)10-8-4-2;1-2-3/h3-4H2,1-2H3;3H,2H2,1H3
InChIKeyDNVMTFZFXITGSB-UHFFFAOYSA-N
MW232.25 g/mol
LogP0.17
Rot. Bonds6

About diethoxy sulfate;ethanol

diethoxy sulfate;ethanol (PubChem CID 88510897) has the molecular formula C6H16O7S and a molecular weight of 232.25 g/mol. Its IUPAC name is diethoxy sulfate;ethanol.

Molecular Properties

Compound Namediethoxy sulfate;ethanol
PubChem CID88510897
Molecular FormulaC6H16O7S
Molecular Weight232.25 g/mol
Exact Mass232.06
IUPAC Namediethoxy sulfate;ethanol
SMILESCCO.CCOOS(=O)(=O)OOCC
InChIInChI=1S/C4H10O6S.C2H6O/c1-3-7-9-11(5,6)10-8-4-2;1-2-3/h3-4H2,1-2H3;3H,2H2,1H3
InChIKeyDNVMTFZFXITGSB-UHFFFAOYSA-N
XLogP0.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethoxy ethanesulfonate
CID 87989900
2-aminoethanol;ethoxy prop-2-enyl sulfate
CID 90391642
ethoxy prop-2-enyl sulfate
CID 87065036
CID 88731684
CID 88731684
CID 87817922
CID 87817922
azane;ethoxyperoxyethane;sulfuric acid
CID 175377897
ethanol;ruthenium
CID 150841781
ethanol;dictahydrochloride
CID 173460827
ethanol;ruthenium
CID 157358792
sodium;ethoxyethane;ethoxy sulfate
CID 88747488
ethanol;silver;sulfuric acid
CID 174392237
ethanol;iron;sulfuric acid
CID 174907324

Frequently Asked Questions

What is the IUPAC name of diethoxy sulfate;ethanol?
The IUPAC name of diethoxy sulfate;ethanol (CID 88510897) is diethoxy sulfate;ethanol.
What is the SMILES notation for diethoxy sulfate;ethanol?
The canonical SMILES for diethoxy sulfate;ethanol is CCO.CCOOS(=O)(=O)OOCC.
What is the InChIKey of diethoxy sulfate;ethanol?
The InChIKey is DNVMTFZFXITGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6S.C2H6O/c1-3-7-9-11(5,6)10-8-4-2;1-2-3/h3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of diethoxy sulfate;ethanol?
diethoxy sulfate;ethanol has a molecular weight of 232.25 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy sulfate;ethanol is sourced from PubChem (CID 88510897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).