ethylsulfonyl 2-iminopropanoate

C5H9NO4S — CID 174291468

IUPACethylsulfonyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OS(=O)(=O)CC
InChIInChI=1S/C5H9NO4S/c1-3-11(8,9)10-5(7)4(2)6/h6H,3H2,1-2H3/b6-4+
InChIKeyCSXVKPUEHLOYOW-GQCTYLIASA-N
MW179.20 g/mol
LogP-0.08
Rot. Bonds3

About ethylsulfonyl 2-iminopropanoate

ethylsulfonyl 2-iminopropanoate (PubChem CID 174291468) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is ethylsulfonyl 2-iminopropanoate.

Molecular Properties

Compound Nameethylsulfonyl 2-iminopropanoate
PubChem CID174291468
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Nameethylsulfonyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OS(=O)(=O)CC
InChIInChI=1S/C5H9NO4S/c1-3-11(8,9)10-5(7)4(2)6/h6H,3H2,1-2H3/b6-4+
InChIKeyCSXVKPUEHLOYOW-GQCTYLIASA-N
XLogP-0.08
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylsulfonyl 2-iminopropanoate?
The IUPAC name of ethylsulfonyl 2-iminopropanoate (CID 174291468) is ethylsulfonyl 2-iminopropanoate.
What is the SMILES notation for ethylsulfonyl 2-iminopropanoate?
The canonical SMILES for ethylsulfonyl 2-iminopropanoate is [H]/N=C(\C)C(=O)OS(=O)(=O)CC.
What is the InChIKey of ethylsulfonyl 2-iminopropanoate?
The InChIKey is CSXVKPUEHLOYOW-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO4S/c1-3-11(8,9)10-5(7)4(2)6/h6H,3H2,1-2H3/b6-4+.
What are the key properties of ethylsulfonyl 2-iminopropanoate?
ethylsulfonyl 2-iminopropanoate has a molecular weight of 179.20 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfonyl 2-iminopropanoate is sourced from PubChem (CID 174291468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).