4-ethenoxy-4-oxobutane-1-sulfonate

C6H9O5S- — CID 170533044

IUPAC4-ethenoxy-4-oxobutane-1-sulfonate
SMILESC=COC(=O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H10O5S/c1-2-11-6(7)4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1
InChIKeyFKHPFIYRUZJHAV-UHFFFAOYSA-M
MW193.20 g/mol
LogP-0.00
Rot. Bonds5

About 4-ethenoxy-4-oxobutane-1-sulfonate

4-ethenoxy-4-oxobutane-1-sulfonate (PubChem CID 170533044) has the molecular formula C6H9O5S- and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-ethenoxy-4-oxobutane-1-sulfonate.

Molecular Properties

Compound Name4-ethenoxy-4-oxobutane-1-sulfonate
PubChem CID170533044
Molecular FormulaC6H9O5S-
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Name4-ethenoxy-4-oxobutane-1-sulfonate
SMILESC=COC(=O)CCCS(=O)(=O)[O-]
InChIInChI=1S/C6H10O5S/c1-2-11-6(7)4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1
InChIKeyFKHPFIYRUZJHAV-UHFFFAOYSA-M
XLogP-0.00
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.00
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

[(E)-2-fluorosulfonylethenyl] butanoate
CID 176438558
4-Ethenoxy-4-oxobutane-1,2-disulfonic acid
CID 20254638
2-Ethenoxy-2-oxoethanesulfonate
CID 59148753
1,4-Bis(ethenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 87075592
4-Ethenoxy-1-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 87653722
1-Ethenoxy-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 87653725
Methyl 4-ethenylsulfonylbutanoate
CID 89597170
4-Ethenoxy-4-oxobutane-1-sulfonic acid
CID 101647033
4-Ethenoxy-4-oxobutane-2-sulfonic acid
CID 101647037
2-Propanoyloxyethenesulfonic acid
CID 123203448
Ethenyl acetate;propane-1-sulfonic acid
CID 158436375
Sodium;ethenesulfonate;ethenyl propanoate
CID 158909317

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-4-oxobutane-1-sulfonate?
The IUPAC name of 4-ethenoxy-4-oxobutane-1-sulfonate (CID 170533044) is 4-ethenoxy-4-oxobutane-1-sulfonate.
What is the SMILES notation for 4-ethenoxy-4-oxobutane-1-sulfonate?
The canonical SMILES for 4-ethenoxy-4-oxobutane-1-sulfonate is C=COC(=O)CCCS(=O)(=O)[O-].
What is the InChIKey of 4-ethenoxy-4-oxobutane-1-sulfonate?
The InChIKey is FKHPFIYRUZJHAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S/c1-2-11-6(7)4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)/p-1.
What are the key properties of 4-ethenoxy-4-oxobutane-1-sulfonate?
4-ethenoxy-4-oxobutane-1-sulfonate has a molecular weight of 193.20 g/mol, XLogP of -0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-4-oxobutane-1-sulfonate is sourced from PubChem (CID 170533044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).