ethyl 2-prop-2-enoxysulfonylacetate

C7H12O5S — CID 90310135

IUPACethyl 2-prop-2-enoxysulfonylacetate
SMILESC=CCOS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C7H12O5S/c1-3-5-12-13(9,10)6-7(8)11-4-2/h3H,1,4-6H2,2H3
InChIKeyQKJXUZUGZWCMHT-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.08
Rot. Bonds6

About ethyl 2-prop-2-enoxysulfonylacetate

ethyl 2-prop-2-enoxysulfonylacetate (PubChem CID 90310135) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is ethyl 2-prop-2-enoxysulfonylacetate.

Molecular Properties

Compound Nameethyl 2-prop-2-enoxysulfonylacetate
PubChem CID90310135
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Nameethyl 2-prop-2-enoxysulfonylacetate
SMILESC=CCOS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C7H12O5S/c1-3-5-12-13(9,10)6-7(8)11-4-2/h3H,1,4-6H2,2H3
InChIKeyQKJXUZUGZWCMHT-UHFFFAOYSA-N
XLogP0.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enoxysulfonylacetate?
The IUPAC name of ethyl 2-prop-2-enoxysulfonylacetate (CID 90310135) is ethyl 2-prop-2-enoxysulfonylacetate.
What is the SMILES notation for ethyl 2-prop-2-enoxysulfonylacetate?
The canonical SMILES for ethyl 2-prop-2-enoxysulfonylacetate is C=CCOS(=O)(=O)CC(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enoxysulfonylacetate?
The InChIKey is QKJXUZUGZWCMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3-5-12-13(9,10)6-7(8)11-4-2/h3H,1,4-6H2,2H3.
What are the key properties of ethyl 2-prop-2-enoxysulfonylacetate?
ethyl 2-prop-2-enoxysulfonylacetate has a molecular weight of 208.23 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enoxysulfonylacetate is sourced from PubChem (CID 90310135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).