3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine

C15H18N2O3S — CID 174800959

IUPAC3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine
SMILESC=Cc1ncccc1CCCS(=O)(=O)O.c1ccncc1
InChIInChI=1S/C10H13NO3S.C5H5N/c1-2-10-9(5-3-7-11-10)6-4-8-15(12,13)14;1-2-4-6-5-3-1/h2-3,5,7H,1,4,6,8H2,(H,12,13,14);1-5H
InChIKeyPJMGCKYDWSNQBS-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.63
Rot. Bonds5

About 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine

3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine (PubChem CID 174800959) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine.

Molecular Properties

Compound Name3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine
PubChem CID174800959
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine
SMILESC=Cc1ncccc1CCCS(=O)(=O)O.c1ccncc1
InChIInChI=1S/C10H13NO3S.C5H5N/c1-2-10-9(5-3-7-11-10)6-4-8-15(12,13)14;1-2-4-6-5-3-1/h2-3,5,7H,1,4,6,8H2,(H,12,13,14);1-5H
InChIKeyPJMGCKYDWSNQBS-UHFFFAOYSA-N
XLogP2.63
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine?
The IUPAC name of 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine (CID 174800959) is 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine.
What is the SMILES notation for 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine?
The canonical SMILES for 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine is C=Cc1ncccc1CCCS(=O)(=O)O.c1ccncc1.
What is the InChIKey of 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine?
The InChIKey is PJMGCKYDWSNQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S.C5H5N/c1-2-10-9(5-3-7-11-10)6-4-8-15(12,13)14;1-2-4-6-5-3-1/h2-3,5,7H,1,4,6,8H2,(H,12,13,14);1-5H.
What are the key properties of 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine?
3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine has a molecular weight of 306.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-3-pyridinyl)propane-1-sulfonic acid;pyridine is sourced from PubChem (CID 174800959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).