3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate

C10H19NO3S — CID 140507757

IUPAC3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
SMILESC=CC1CC[NH+](CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C10H19NO3S/c1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14/h2,10H,1,3-9H2,(H,12,13,14)
InChIKeyYYGRAHQNUUELRV-UHFFFAOYSA-N
MW233.33 g/mol
LogP-0.60
Rot. Bonds5

About 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate

3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 140507757) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
PubChem CID140507757
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
SMILESC=CC1CC[NH+](CCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C10H19NO3S/c1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14/h2,10H,1,3-9H2,(H,12,13,14)
InChIKeyYYGRAHQNUUELRV-UHFFFAOYSA-N
XLogP-0.60
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]but-3-ene-1-sulfonamide
CID 75382837
3-(4-Ethenylpiperidin-1-yl)propane-1-sulfonic acid
CID 89203671
2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
4-Ethenyl-1-ethylsulfonylpiperidine
CID 131105985
4-methylidene-N-(piperidin-4-ylmethyl)hexane-2-sulfonamide
CID 134299454
3-(2-Ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
CID 140507752
3-(Hex-5-enylazaniumyl)propane-1-sulfonate
CID 154261171
4-Piperidin-4-ylpent-4-ene-1-sulfonic acid
CID 167244884
Methyl 3-piperidin-3-ylprop-2-ene-1-sulfonate
CID 174541535
1-Methyl-4-(1-piperidin-4-ylprop-2-enylsulfonyl)piperazine;hydrochloride
CID 174682344
(2R,3S)-3-methylhex-5-ene-2-sulfonamide;piperazine
CID 175937051
1-piperidin-3-yl-N,N-bis(prop-2-enyl)methanesulfonamide
CID 54973677

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate (CID 140507757) is 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate is C=CC1CC[NH+](CCCS(=O)(=O)[O-])CC1.
What is the InChIKey of 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is YYGRAHQNUUELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-2-10-4-7-11(8-5-10)6-3-9-15(12,13)14/h2,10H,1,3-9H2,(H,12,13,14).
What are the key properties of 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate?
3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 233.33 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 140507757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).