hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide

C11H16BrNO3S — CID 175437125

IUPAChex-5-en-3-yl pyridine-2-sulfonate;hydrobromide
SMILESBr.C=CCC(CC)OS(=O)(=O)c1ccccn1
InChIInChI=1S/C11H15NO3S.BrH/c1-3-7-10(4-2)15-16(13,14)11-8-5-6-9-12-11;/h3,5-6,8-10H,1,4,7H2,2H3;1H
InChIKeyPCIOAOWVZGWEHX-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.72
Rot. Bonds6

About hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide

hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide (PubChem CID 175437125) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide.

Molecular Properties

Compound Namehex-5-en-3-yl pyridine-2-sulfonate;hydrobromide
PubChem CID175437125
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Namehex-5-en-3-yl pyridine-2-sulfonate;hydrobromide
SMILESBr.C=CCC(CC)OS(=O)(=O)c1ccccn1
InChIInChI=1S/C11H15NO3S.BrH/c1-3-7-10(4-2)15-16(13,14)11-8-5-6-9-12-11;/h3,5-6,8-10H,1,4,7H2,2H3;1H
InChIKeyPCIOAOWVZGWEHX-UHFFFAOYSA-N
XLogP2.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-(pyridin-2-ylsulfonylamino)pent-4-enoate
CID 15431612
hex-5-en-3-yloxybenzene
CID 174866865
2-[(2R)-pent-4-en-2-yl]pyridine
CID 134838450
octyl pyridine-2-sulfonate
CID 14266027
tributylstannyl pyridine-2-sulfonate
CID 163304135
methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate
CID 132565321
2-[(2R)-2-phenylbutyl]sulfonylpyridine
CID 24898450
2-(pyridin-2-ylsulfonylmethylsulfonyl)pyridine
CID 139827432
2-[(2R)-2-ethyl-4-methylpentyl]sulfonylpyridine
CID 102521515
2-pentan-3-yloxypyridine
CID 45091035
2-methylpropane;pyridine-2-sulfonic acid
CID 174713168
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238

Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide?
The IUPAC name of hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide (CID 175437125) is hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide.
What is the SMILES notation for hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide?
The canonical SMILES for hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide is Br.C=CCC(CC)OS(=O)(=O)c1ccccn1.
What is the InChIKey of hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide?
The InChIKey is PCIOAOWVZGWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S.BrH/c1-3-7-10(4-2)15-16(13,14)11-8-5-6-9-12-11;/h3,5-6,8-10H,1,4,7H2,2H3;1H.
What are the key properties of hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide?
hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide has a molecular weight of 322.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl pyridine-2-sulfonate;hydrobromide is sourced from PubChem (CID 175437125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).