2-ethenoxy-2-oxoethanesulfonate

C4H5O5S- — CID 59148753

IUPAC2-ethenoxy-2-oxoethanesulfonate
SMILESC=COC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C4H6O5S/c1-2-9-4(5)3-10(6,7)8/h2H,1,3H2,(H,6,7,8)/p-1
InChIKeyBFTGNKFLSCORSU-UHFFFAOYSA-M
MW165.15 g/mol
LogP-0.78
Rot. Bonds3

About 2-ethenoxy-2-oxoethanesulfonate

2-ethenoxy-2-oxoethanesulfonate (PubChem CID 59148753) has the molecular formula C4H5O5S- and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-ethenoxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-ethenoxy-2-oxoethanesulfonate
PubChem CID59148753
Molecular FormulaC4H5O5S-
Molecular Weight165.15 g/mol
Exact Mass164.99
IUPAC Name2-ethenoxy-2-oxoethanesulfonate
SMILESC=COC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/C4H6O5S/c1-2-9-4(5)3-10(6,7)8/h2H,1,3H2,(H,6,7,8)/p-1
InChIKeyBFTGNKFLSCORSU-UHFFFAOYSA-M
XLogP-0.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-Oxathiin-2-one-4,4-dioxide
CID 129656213
Ethenesulfonic acid;ethenyl acetate
CID 20239941
2-Ethenoxy-2-oxoethanesulfonic acid
CID 21559482
Ethenyl ethenylsulfonylformate
CID 53983067
2-Ethenoxysulfonylacetic acid
CID 88089573
CID 88838699
CID 88838699
Sodium 2-ethenoxy-2-oxoethanesulfonate
CID 88838700
Methyl 2-ethenoxysulfonylacetate
CID 90310107
Vinyl acetate sodium ethylenesulfonate
CID 131710246
Ethenyl acetate;propane-1-sulfonic acid
CID 158436375
Ethanesulfonic acid;ethenyl acetate
CID 162235632
4-Ethenoxy-4-oxobutane-1-sulfonate
CID 170533044

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxy-2-oxoethanesulfonate?
The IUPAC name of 2-ethenoxy-2-oxoethanesulfonate (CID 59148753) is 2-ethenoxy-2-oxoethanesulfonate.
What is the SMILES notation for 2-ethenoxy-2-oxoethanesulfonate?
The canonical SMILES for 2-ethenoxy-2-oxoethanesulfonate is C=COC(=O)CS(=O)(=O)[O-].
What is the InChIKey of 2-ethenoxy-2-oxoethanesulfonate?
The InChIKey is BFTGNKFLSCORSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5S/c1-2-9-4(5)3-10(6,7)8/h2H,1,3H2,(H,6,7,8)/p-1.
What are the key properties of 2-ethenoxy-2-oxoethanesulfonate?
2-ethenoxy-2-oxoethanesulfonate has a molecular weight of 165.15 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxy-2-oxoethanesulfonate is sourced from PubChem (CID 59148753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).