1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid

C8H16O8S2 — CID 175375483

IUPAC1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid
SMILESCCCC(S(=O)(=O)O)S(=O)(=O)OCC(=O)OCC
InChIInChI=1S/C8H16O8S2/c1-3-5-8(17(10,11)12)18(13,14)16-6-7(9)15-4-2/h8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeySDWMNLUWJVALPB-UHFFFAOYSA-N
MW304.34 g/mol
LogP-0.09
Rot. Bonds8

About 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid

1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid (PubChem CID 175375483) has the molecular formula C8H16O8S2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid
PubChem CID175375483
Molecular FormulaC8H16O8S2
Molecular Weight304.34 g/mol
Exact Mass304.03
IUPAC Name1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid
SMILESCCCC(S(=O)(=O)O)S(=O)(=O)OCC(=O)OCC
InChIInChI=1S/C8H16O8S2/c1-3-5-8(17(10,11)12)18(13,14)16-6-7(9)15-4-2/h8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeySDWMNLUWJVALPB-UHFFFAOYSA-N
XLogP-0.09
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethene;ethyl 2-propylpentanoate
CID 160741230
ethyl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91709862
diethyl 2-hexoxysulfonylbutanedioate
CID 91541773
ethyl propanoate;methanesulfonic acid
CID 159764839
2-propylpentanoyl 2-propylpentanoate
CID 10923624
ethyl 2-propan-2-yloxyacetate
CID 537908
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
CID 53248160
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186
2-butyldecyl 2-sulfooxyacetate
CID 18954978

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid (CID 175375483) is 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid is CCCC(S(=O)(=O)O)S(=O)(=O)OCC(=O)OCC.
What is the InChIKey of 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid?
The InChIKey is SDWMNLUWJVALPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O8S2/c1-3-5-8(17(10,11)12)18(13,14)16-6-7(9)15-4-2/h8H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid?
1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid has a molecular weight of 304.34 g/mol, XLogP of -0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethoxy)sulfonylbutane-1-sulfonic acid is sourced from PubChem (CID 175375483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).