1-prop-2-enyl-2H-pyridine-3-sulfonic acid

C8H11NO3S — CID 21324132

IUPAC1-prop-2-enyl-2H-pyridine-3-sulfonic acid
SMILESC=CCN1C=CC=C(S(=O)(=O)O)C1
InChIInChI=1S/C8H11NO3S/c1-2-5-9-6-3-4-8(7-9)13(10,11)12/h2-4,6H,1,5,7H2,(H,10,11,12)
InChIKeyRUUYPIQJVRITCY-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.77
Rot. Bonds3

About 1-prop-2-enyl-2H-pyridine-3-sulfonic acid

1-prop-2-enyl-2H-pyridine-3-sulfonic acid (PubChem CID 21324132) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-prop-2-enyl-2H-pyridine-3-sulfonic acid.

Molecular Properties

Compound Name1-prop-2-enyl-2H-pyridine-3-sulfonic acid
PubChem CID21324132
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name1-prop-2-enyl-2H-pyridine-3-sulfonic acid
SMILESC=CCN1C=CC=C(S(=O)(=O)O)C1
InChIInChI=1S/C8H11NO3S/c1-2-5-9-6-3-4-8(7-9)13(10,11)12/h2-4,6H,1,5,7H2,(H,10,11,12)
InChIKeyRUUYPIQJVRITCY-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2H-pyridine-3-sulfonic acid?
The IUPAC name of 1-prop-2-enyl-2H-pyridine-3-sulfonic acid (CID 21324132) is 1-prop-2-enyl-2H-pyridine-3-sulfonic acid.
What is the SMILES notation for 1-prop-2-enyl-2H-pyridine-3-sulfonic acid?
The canonical SMILES for 1-prop-2-enyl-2H-pyridine-3-sulfonic acid is C=CCN1C=CC=C(S(=O)(=O)O)C1.
What is the InChIKey of 1-prop-2-enyl-2H-pyridine-3-sulfonic acid?
The InChIKey is RUUYPIQJVRITCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-5-9-6-3-4-8(7-9)13(10,11)12/h2-4,6H,1,5,7H2,(H,10,11,12).
What are the key properties of 1-prop-2-enyl-2H-pyridine-3-sulfonic acid?
1-prop-2-enyl-2H-pyridine-3-sulfonic acid has a molecular weight of 201.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2H-pyridine-3-sulfonic acid is sourced from PubChem (CID 21324132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).