ethyl 1-oxobut-2-ene-1-sulfonate

C6H10O4S — CID 174815397

IUPACethyl 1-oxobut-2-ene-1-sulfonate
SMILESCC=CC(=O)S(=O)(=O)OCC
InChIInChI=1S/C6H10O4S/c1-3-5-6(7)11(8,9)10-4-2/h3,5H,4H2,1-2H3
InChIKeyFDRSPMDVWVGLHT-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.46
Rot. Bonds3

About ethyl 1-oxobut-2-ene-1-sulfonate

ethyl 1-oxobut-2-ene-1-sulfonate (PubChem CID 174815397) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is ethyl 1-oxobut-2-ene-1-sulfonate.

Molecular Properties

Compound Nameethyl 1-oxobut-2-ene-1-sulfonate
PubChem CID174815397
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Nameethyl 1-oxobut-2-ene-1-sulfonate
SMILESCC=CC(=O)S(=O)(=O)OCC
InChIInChI=1S/C6H10O4S/c1-3-5-6(7)11(8,9)10-4-2/h3,5H,4H2,1-2H3
InChIKeyFDRSPMDVWVGLHT-UHFFFAOYSA-N
XLogP0.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethoxysulfonyl but-2-enoate
CID 91549287
diethyl ethene-1,1-disulfonate
CID 155069491
ethyl (3E)-6-methylhepta-3,5-diene-3-sulfonate
CID 175637705
ethyl (E)-but-2-enoate;methanamine
CID 88817268
calcium;ethylsulfonyl but-2-enoate;hydride
CID 174803261
(2E,5E)-7-ethoxyocta-2,5-dien-4-one
CID 10352079
ethyl penta-2,4-diene-2-sulfonate
CID 156767902
ethyl hydrogen sulfate
CID 6004
ethoxysulfonyl ethaneperoxoate
CID 168748485
diethyl sulfate;sulfuric acid
CID 158458335
azane;propyl 3-oxohex-4-ene-1-sulfonate
CID 174948042
hepta-2,5-dien-4-one
CID 54179619

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxobut-2-ene-1-sulfonate?
The IUPAC name of ethyl 1-oxobut-2-ene-1-sulfonate (CID 174815397) is ethyl 1-oxobut-2-ene-1-sulfonate.
What is the SMILES notation for ethyl 1-oxobut-2-ene-1-sulfonate?
The canonical SMILES for ethyl 1-oxobut-2-ene-1-sulfonate is CC=CC(=O)S(=O)(=O)OCC.
What is the InChIKey of ethyl 1-oxobut-2-ene-1-sulfonate?
The InChIKey is FDRSPMDVWVGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-3-5-6(7)11(8,9)10-4-2/h3,5H,4H2,1-2H3.
What are the key properties of ethyl 1-oxobut-2-ene-1-sulfonate?
ethyl 1-oxobut-2-ene-1-sulfonate has a molecular weight of 178.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxobut-2-ene-1-sulfonate is sourced from PubChem (CID 174815397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).