ethoxysulfonyl but-2-enoate

C6H10O5S — CID 91549287

IUPACethoxysulfonyl but-2-enoate
SMILESCC=CC(=O)OS(=O)(=O)OCC
InChIInChI=1S/C6H10O5S/c1-3-5-6(7)11-12(8,9)10-4-2/h3,5H,4H2,1-2H3
InChIKeyIOCFFSNVFBBIAW-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.39
Rot. Bonds4

About ethoxysulfonyl but-2-enoate

ethoxysulfonyl but-2-enoate (PubChem CID 91549287) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is ethoxysulfonyl but-2-enoate.

Molecular Properties

Compound Nameethoxysulfonyl but-2-enoate
PubChem CID91549287
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Nameethoxysulfonyl but-2-enoate
SMILESCC=CC(=O)OS(=O)(=O)OCC
InChIInChI=1S/C6H10O5S/c1-3-5-6(7)11-12(8,9)10-4-2/h3,5H,4H2,1-2H3
InChIKeyIOCFFSNVFBBIAW-UHFFFAOYSA-N
XLogP0.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;ethylsulfonyl but-2-enoate;hydride
CID 174803261
ethyl 1-oxobut-2-ene-1-sulfonate
CID 174815397
ethyl (E)-but-2-enoate;methanamine
CID 88817268
diethyl sulfate;sulfuric acid
CID 158458335
CID 159839688
CID 159839688
ethoxysulfonyl ethaneperoxoate
CID 168748485
disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride
CID 174552267
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
CID 57228316
diethyl sulfate;iodoethane
CID 157176238
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898

Frequently Asked Questions

What is the IUPAC name of ethoxysulfonyl but-2-enoate?
The IUPAC name of ethoxysulfonyl but-2-enoate (CID 91549287) is ethoxysulfonyl but-2-enoate.
What is the SMILES notation for ethoxysulfonyl but-2-enoate?
The canonical SMILES for ethoxysulfonyl but-2-enoate is CC=CC(=O)OS(=O)(=O)OCC.
What is the InChIKey of ethoxysulfonyl but-2-enoate?
The InChIKey is IOCFFSNVFBBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-3-5-6(7)11-12(8,9)10-4-2/h3,5H,4H2,1-2H3.
What are the key properties of ethoxysulfonyl but-2-enoate?
ethoxysulfonyl but-2-enoate has a molecular weight of 194.21 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxysulfonyl but-2-enoate is sourced from PubChem (CID 91549287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).