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

C9H12NO3S+ — CID 123395071

IUPAC(4-ethenylpyridin-1-ium-1-yl) ethanesulfonate
SMILESC=Cc1cc[n+](OS(=O)(=O)CC)cc1
InChIInChI=1S/C9H12NO3S/c1-3-9-5-7-10(8-6-9)13-14(11,12)4-2/h3,5-8H,1,4H2,2H3/q+1
InChIKeyFYBXBFZRUFKYEK-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.40
Rot. Bonds4

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

(4-ethenylpyridin-1-ium-1-yl) ethanesulfonate (PubChem CID 123395071) has the molecular formula C9H12NO3S+ and a molecular weight of 214.27 g/mol. Its IUPAC name is (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate.

Molecular Properties

Compound Name(4-ethenylpyridin-1-ium-1-yl) ethanesulfonate
PubChem CID123395071
Molecular FormulaC9H12NO3S+
Molecular Weight214.27 g/mol
Exact Mass214.05
IUPAC Name(4-ethenylpyridin-1-ium-1-yl) ethanesulfonate
SMILESC=Cc1cc[n+](OS(=O)(=O)CC)cc1
InChIInChI=1S/C9H12NO3S/c1-3-9-5-7-10(8-6-9)13-14(11,12)4-2/h3,5-8H,1,4H2,2H3/q+1
InChIKeyFYBXBFZRUFKYEK-UHFFFAOYSA-N
XLogP0.40
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.40
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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Frequently Asked Questions

What is the IUPAC name of (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate?
The IUPAC name of (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate (CID 123395071) is (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate.
What is the SMILES notation for (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate?
The canonical SMILES for (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate is C=Cc1cc[n+](OS(=O)(=O)CC)cc1.
What is the InChIKey of (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate?
The InChIKey is FYBXBFZRUFKYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3S/c1-3-9-5-7-10(8-6-9)13-14(11,12)4-2/h3,5-8H,1,4H2,2H3/q+1.
What are the key properties of (4-ethenylpyridin-1-ium-1-yl) ethanesulfonate?
(4-ethenylpyridin-1-ium-1-yl) ethanesulfonate has a molecular weight of 214.27 g/mol, XLogP of 0.40, 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) ethanesulfonate is sourced from PubChem (CID 123395071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).