diethyl 2-hexoxysulfonylbutanedioate

C14H26O7S — CID 91541773

IUPACdiethyl 2-hexoxysulfonylbutanedioate
SMILESCCCCCCOS(=O)(=O)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H26O7S/c1-4-7-8-9-10-21-22(17,18)12(14(16)20-6-3)11-13(15)19-5-2/h12H,4-11H2,1-3H3
InChIKeyIBGWKMZIINZCOP-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.80
Rot. Bonds12

About diethyl 2-hexoxysulfonylbutanedioate

diethyl 2-hexoxysulfonylbutanedioate (PubChem CID 91541773) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is diethyl 2-hexoxysulfonylbutanedioate.

Molecular Properties

Compound Namediethyl 2-hexoxysulfonylbutanedioate
PubChem CID91541773
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Namediethyl 2-hexoxysulfonylbutanedioate
SMILESCCCCCCOS(=O)(=O)C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H26O7S/c1-4-7-8-9-10-21-22(17,18)12(14(16)20-6-3)11-13(15)19-5-2/h12H,4-11H2,1-3H3
InChIKeyIBGWKMZIINZCOP-UHFFFAOYSA-N
XLogP1.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid
CID 23617551
disodium;dioctyl 2-(1,4-dioctoxy-1,4-dioxobutan-2-yl)sulfonylperoxysulfonylbutanedioate;hydride
CID 174394139
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hexoxysulfonylbutanedioate?
The IUPAC name of diethyl 2-hexoxysulfonylbutanedioate (CID 91541773) is diethyl 2-hexoxysulfonylbutanedioate.
What is the SMILES notation for diethyl 2-hexoxysulfonylbutanedioate?
The canonical SMILES for diethyl 2-hexoxysulfonylbutanedioate is CCCCCCOS(=O)(=O)C(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hexoxysulfonylbutanedioate?
The InChIKey is IBGWKMZIINZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-4-7-8-9-10-21-22(17,18)12(14(16)20-6-3)11-13(15)19-5-2/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 2-hexoxysulfonylbutanedioate?
diethyl 2-hexoxysulfonylbutanedioate has a molecular weight of 338.42 g/mol, XLogP of 1.80, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hexoxysulfonylbutanedioate is sourced from PubChem (CID 91541773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).