(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium

C11H23NO3S — CID 88537054

IUPAC(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
SMILESC/C=C/CS(=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;2-3H,4H2,1H3,(H,5,6,7)/q+1;/p-1/b;3-2+
InChIKeyBCXSUVDYCNKWPG-ZPYUXNTASA-M
MW249.38 g/mol
LogP1.35
Rot. Bonds2

About (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium

(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium (PubChem CID 88537054) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
PubChem CID88537054
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
SMILESC/C=C/CS(=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;2-3H,4H2,1H3,(H,5,6,7)/q+1;/p-1/b;3-2+
InChIKeyBCXSUVDYCNKWPG-ZPYUXNTASA-M
XLogP1.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The IUPAC name of (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium (CID 88537054) is (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The canonical SMILES for (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium is C/C=C/CS(=O)(=O)[O-].C[N+]1(C)CCCCC1.
What is the InChIKey of (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The InChIKey is BCXSUVDYCNKWPG-ZPYUXNTASA-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;2-3H,4H2,1H3,(H,5,6,7)/q+1;/p-1/b;3-2+.
What are the key properties of (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
(E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium has a molecular weight of 249.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 88537054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).