(E)-3-cyanoprop-2-ene-1-sulfonate

C4H4NO3S- — CID 58462874

IUPAC(E)-3-cyanoprop-2-ene-1-sulfonate
SMILESN#C/C=C/CS(=O)(=O)[O-]
InChIInChI=1S/C4H5NO3S/c5-3-1-2-4-9(6,7)8/h1-2H,4H2,(H,6,7,8)/p-1/b2-1+
InChIKeyXSXNRHSQXHBQIH-OWOJBTEDSA-M
MW146.15 g/mol
LogP-0.39
Rot. Bonds2

About (E)-3-cyanoprop-2-ene-1-sulfonate

(E)-3-cyanoprop-2-ene-1-sulfonate (PubChem CID 58462874) has the molecular formula C4H4NO3S- and a molecular weight of 146.15 g/mol. Its IUPAC name is (E)-3-cyanoprop-2-ene-1-sulfonate.

Molecular Properties

Compound Name(E)-3-cyanoprop-2-ene-1-sulfonate
PubChem CID58462874
Molecular FormulaC4H4NO3S-
Molecular Weight146.15 g/mol
Exact Mass145.99
IUPAC Name(E)-3-cyanoprop-2-ene-1-sulfonate
SMILESN#C/C=C/CS(=O)(=O)[O-]
InChIInChI=1S/C4H5NO3S/c5-3-1-2-4-9(6,7)8/h1-2H,4H2,(H,6,7,8)/p-1/b2-1+
InChIKeyXSXNRHSQXHBQIH-OWOJBTEDSA-M
XLogP-0.39
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyanoprop-2-ene-1-sulfonate?
The IUPAC name of (E)-3-cyanoprop-2-ene-1-sulfonate (CID 58462874) is (E)-3-cyanoprop-2-ene-1-sulfonate.
What is the SMILES notation for (E)-3-cyanoprop-2-ene-1-sulfonate?
The canonical SMILES for (E)-3-cyanoprop-2-ene-1-sulfonate is N#C/C=C/CS(=O)(=O)[O-].
What is the InChIKey of (E)-3-cyanoprop-2-ene-1-sulfonate?
The InChIKey is XSXNRHSQXHBQIH-OWOJBTEDSA-M. The full InChI is InChI=1S/C4H5NO3S/c5-3-1-2-4-9(6,7)8/h1-2H,4H2,(H,6,7,8)/p-1/b2-1+.
What are the key properties of (E)-3-cyanoprop-2-ene-1-sulfonate?
(E)-3-cyanoprop-2-ene-1-sulfonate has a molecular weight of 146.15 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyanoprop-2-ene-1-sulfonate is sourced from PubChem (CID 58462874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).