1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid

C6H9NO5S — CID 53248160

IUPAC1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)CC(C#N)S(=O)(=O)O
InChIInChI=1S/C6H9NO5S/c1-2-12-6(8)3-5(4-7)13(9,10)11/h5H,2-3H2,1H3,(H,9,10,11)
InChIKeyLSCOKLOLJZWXGK-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.28
Rot. Bonds4

About 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid

1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid (PubChem CID 53248160) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
PubChem CID53248160
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)CC(C#N)S(=O)(=O)O
InChIInChI=1S/C6H9NO5S/c1-2-12-6(8)3-5(4-7)13(9,10)11/h5H,2-3H2,1H3,(H,9,10,11)
InChIKeyLSCOKLOLJZWXGK-UHFFFAOYSA-N
XLogP-0.28
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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diethyl 4-cyanoheptanedioate
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CID 51381364
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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid (CID 53248160) is 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid is CCOC(=O)CC(C#N)S(=O)(=O)O.
What is the InChIKey of 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid?
The InChIKey is LSCOKLOLJZWXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c1-2-12-6(8)3-5(4-7)13(9,10)11/h5H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid?
1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid has a molecular weight of 207.21 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 53248160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).