(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate

C14H14NO3S+ — CID 87212308

IUPAC(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESC=Cc1cc[n+](OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C14H14NO3S/c1-3-13-8-10-15(11-9-13)18-19(16,17)14-6-4-12(2)5-7-14/h3-11H,1H2,2H3/q+1
InChIKeyFUVDPAPBOYYLMM-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.74
Rot. Bonds4

About (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate

(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate (PubChem CID 87212308) has the molecular formula C14H14NO3S+ and a molecular weight of 276.34 g/mol. Its IUPAC name is (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate
PubChem CID87212308
Molecular FormulaC14H14NO3S+
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate
SMILESC=Cc1cc[n+](OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C14H14NO3S/c1-3-13-8-10-15(11-9-13)18-19(16,17)14-6-4-12(2)5-7-14/h3-11H,1H2,2H3/q+1
InChIKeyFUVDPAPBOYYLMM-UHFFFAOYSA-N
XLogP1.74
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-1-ium-1-yl 4-methylbenzenesulfonate
CID 14967159
[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
CID 87702131
CID 87702131
bis(1-ethenyl-4-methylbenzene);formaldehyde
CID 144930982
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
CID 174976037
CID 174976037
1-ethenyl-4-methylbenzene;methane
CID 142136023
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
1-ethenyl-4-methylbenzene;methanamine
CID 23466173
1-(4-ethenylphenyl)-4-(4-methylphenyl)benzene
CID 123748481
ethenylsulfonyl 4-ethenylbenzenesulfonate
CID 57074743

Frequently Asked Questions

What is the IUPAC name of (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate (CID 87212308) is (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate is C=Cc1cc[n+](OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate?
The InChIKey is FUVDPAPBOYYLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO3S/c1-3-13-8-10-15(11-9-13)18-19(16,17)14-6-4-12(2)5-7-14/h3-11H,1H2,2H3/q+1.
What are the key properties of (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate?
(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate has a molecular weight of 276.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87212308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).