3-cyanoprop-2-ene-1-sulfonic acid

C4H5NO3S — CID 76793895

IUPAC3-cyanoprop-2-ene-1-sulfonic acid
SMILESN#CC=CCS(=O)(=O)O
InChIInChI=1S/C4H5NO3S/c5-3-1-2-4-9(6,7)8/h1-2H,4H2,(H,6,7,8)
InChIKeyXSXNRHSQXHBQIH-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.05
Rot. Bonds2

About 3-cyanoprop-2-ene-1-sulfonic acid

3-cyanoprop-2-ene-1-sulfonic acid (PubChem CID 76793895) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 3-cyanoprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-cyanoprop-2-ene-1-sulfonic acid
PubChem CID76793895
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name3-cyanoprop-2-ene-1-sulfonic acid
SMILESN#CC=CCS(=O)(=O)O
InChIInChI=1S/C4H5NO3S/c5-3-1-2-4-9(6,7)8/h1-2H,4H2,(H,6,7,8)
InChIKeyXSXNRHSQXHBQIH-UHFFFAOYSA-N
XLogP-0.05
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-cyanoprop-2-ene-1-sulfonic acid?
The IUPAC name of 3-cyanoprop-2-ene-1-sulfonic acid (CID 76793895) is 3-cyanoprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 3-cyanoprop-2-ene-1-sulfonic acid?
The canonical SMILES for 3-cyanoprop-2-ene-1-sulfonic acid is N#CC=CCS(=O)(=O)O.
What is the InChIKey of 3-cyanoprop-2-ene-1-sulfonic acid?
The InChIKey is XSXNRHSQXHBQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c5-3-1-2-4-9(6,7)8/h1-2H,4H2,(H,6,7,8).
What are the key properties of 3-cyanoprop-2-ene-1-sulfonic acid?
3-cyanoprop-2-ene-1-sulfonic acid has a molecular weight of 147.16 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanoprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 76793895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).