methyl 2-ethenoxysulfonylacetate

C5H8O5S — CID 90310107

IUPACmethyl 2-ethenoxysulfonylacetate
SMILESC=COS(=O)(=O)CC(=O)OC
InChIInChI=1S/C5H8O5S/c1-3-10-11(7,8)4-5(6)9-2/h3H,1,4H2,2H3
InChIKeyDNSYIQBEVNGUAT-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.35
Rot. Bonds4

About methyl 2-ethenoxysulfonylacetate

methyl 2-ethenoxysulfonylacetate (PubChem CID 90310107) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is methyl 2-ethenoxysulfonylacetate.

Molecular Properties

Compound Namemethyl 2-ethenoxysulfonylacetate
PubChem CID90310107
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Namemethyl 2-ethenoxysulfonylacetate
SMILESC=COS(=O)(=O)CC(=O)OC
InChIInChI=1S/C5H8O5S/c1-3-10-11(7,8)4-5(6)9-2/h3H,1,4H2,2H3
InChIKeyDNSYIQBEVNGUAT-UHFFFAOYSA-N
XLogP-0.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.35
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenoxysulfonylacetate?
The IUPAC name of methyl 2-ethenoxysulfonylacetate (CID 90310107) is methyl 2-ethenoxysulfonylacetate.
What is the SMILES notation for methyl 2-ethenoxysulfonylacetate?
The canonical SMILES for methyl 2-ethenoxysulfonylacetate is C=COS(=O)(=O)CC(=O)OC.
What is the InChIKey of methyl 2-ethenoxysulfonylacetate?
The InChIKey is DNSYIQBEVNGUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-3-10-11(7,8)4-5(6)9-2/h3H,1,4H2,2H3.
What are the key properties of methyl 2-ethenoxysulfonylacetate?
methyl 2-ethenoxysulfonylacetate has a molecular weight of 180.18 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenoxysulfonylacetate is sourced from PubChem (CID 90310107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).