but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium

C11H23NO3S — CID 88537533

IUPACbut-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
SMILESC=CCCS(=O)(=O)[O-].C[N+]1(C)CCCCC1
InChIInChI=1S/C7H16N.C4H8O3S/c1-8(2)6-4-3-5-7-8;1-2-3-4-8(5,6)7/h3-7H2,1-2H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1
InChIKeyMANYGKRRWGITIK-UHFFFAOYSA-M
MW249.38 g/mol
LogP1.35
Rot. Bonds3

About but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium

but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium (PubChem CID 88537533) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Namebut-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
PubChem CID88537533
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Namebut-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
SMILESC=CCCS(=O)(=O)[O-].C[N+]1(C)CCCCC1
InChIInChI=1S/C7H16N.C4H8O3S/c1-8(2)6-4-3-5-7-8;1-2-3-4-8(5,6)7/h3-7H2,1-2H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1
InChIKeyMANYGKRRWGITIK-UHFFFAOYSA-M
XLogP1.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The IUPAC name of but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium (CID 88537533) is but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The canonical SMILES for but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium is C=CCCS(=O)(=O)[O-].C[N+]1(C)CCCCC1.
What is the InChIKey of but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The InChIKey is MANYGKRRWGITIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C4H8O3S/c1-8(2)6-4-3-5-7-8;1-2-3-4-8(5,6)7/h3-7H2,1-2H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1.
What are the key properties of but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium has a molecular weight of 249.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 88537533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).