3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate

C15H18NO3S+ — CID 88637088

IUPAC3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[n+]2ccccc2)cc1
InChIInChI=1S/C15H18NO3S/c1-14-6-8-15(9-7-14)20(17,18)19-13-5-12-16-10-3-2-4-11-16/h2-4,6-11H,5,12-13H2,1H3/q+1
InChIKeyIVMUYGWVCCZGFD-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.08
Rot. Bonds6

About 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate

3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate (PubChem CID 88637088) has the molecular formula C15H18NO3S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
PubChem CID88637088
Molecular FormulaC15H18NO3S+
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[n+]2ccccc2)cc1
InChIInChI=1S/C15H18NO3S/c1-14-6-8-15(9-7-14)20(17,18)19-13-5-12-16-10-3-2-4-11-16/h2-4,6-11H,5,12-13H2,1H3/q+1
InChIKeyIVMUYGWVCCZGFD-UHFFFAOYSA-N
XLogP2.08
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
CID 154413682
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate
CID 87149815
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate (CID 88637088) is 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[n+]2ccccc2)cc1.
What is the InChIKey of 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate?
The InChIKey is IVMUYGWVCCZGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO3S/c1-14-6-8-15(9-7-14)20(17,18)19-13-5-12-16-10-3-2-4-11-16/h2-4,6-11H,5,12-13H2,1H3/q+1.
What are the key properties of 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate?
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate has a molecular weight of 292.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).