2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate

C16H18NO4S+ — CID 87149815

IUPAC2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCC(=O)c1cc[n+](CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18NO4S/c1-13-3-5-16(6-4-13)22(19,20)21-12-11-17-9-7-15(8-10-17)14(2)18/h3-10H,11-12H2,1-2H3/q+1
InChIKeyMALCFDYPFDLDBB-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.89
Rot. Bonds6

About 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate

2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 87149815) has the molecular formula C16H18NO4S+ and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate
PubChem CID87149815
Molecular FormulaC16H18NO4S+
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate
SMILESCC(=O)c1cc[n+](CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18NO4S/c1-13-3-5-16(6-4-13)22(19,20)21-12-11-17-9-7-15(8-10-17)14(2)18/h3-10H,11-12H2,1-2H3/q+1
InChIKeyMALCFDYPFDLDBB-UHFFFAOYSA-N
XLogP1.89
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
CID 154413682
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate (CID 87149815) is 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate is CC(=O)c1cc[n+](CCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is MALCFDYPFDLDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO4S/c1-13-3-5-16(6-4-13)22(19,20)21-12-11-17-9-7-15(8-10-17)14(2)18/h3-10H,11-12H2,1-2H3/q+1.
What are the key properties of 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate?
2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 320.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87149815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).