prop-2-ene-1-sulfonic acid;tetraethylazanium

C11H26NO3S+ — CID 19803311

IUPACprop-2-ene-1-sulfonic acid;tetraethylazanium
SMILESC=CCS(=O)(=O)O.CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C3H6O3S/c1-5-9(6-2,7-3)8-4;1-2-3-7(4,5)6/h5-8H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;
InChIKeyROUHUZMWHRWEQQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.94
Rot. Bonds6

About prop-2-ene-1-sulfonic acid;tetraethylazanium

prop-2-ene-1-sulfonic acid;tetraethylazanium (PubChem CID 19803311) has the molecular formula C11H26NO3S+ and a molecular weight of 252.40 g/mol. Its IUPAC name is prop-2-ene-1-sulfonic acid;tetraethylazanium.

Molecular Properties

Compound Nameprop-2-ene-1-sulfonic acid;tetraethylazanium
PubChem CID19803311
Molecular FormulaC11H26NO3S+
Molecular Weight252.40 g/mol
Exact Mass252.16
IUPAC Nameprop-2-ene-1-sulfonic acid;tetraethylazanium
SMILESC=CCS(=O)(=O)O.CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C3H6O3S/c1-5-9(6-2,7-3)8-4;1-2-3-7(4,5)6/h5-8H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;
InChIKeyROUHUZMWHRWEQQ-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 prop-2-ene-1-sulfonic acid;tetraethylazanium?
The IUPAC name of prop-2-ene-1-sulfonic acid;tetraethylazanium (CID 19803311) is prop-2-ene-1-sulfonic acid;tetraethylazanium.
What is the SMILES notation for prop-2-ene-1-sulfonic acid;tetraethylazanium?
The canonical SMILES for prop-2-ene-1-sulfonic acid;tetraethylazanium is C=CCS(=O)(=O)O.CC[N+](CC)(CC)CC.
What is the InChIKey of prop-2-ene-1-sulfonic acid;tetraethylazanium?
The InChIKey is ROUHUZMWHRWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N.C3H6O3S/c1-5-9(6-2,7-3)8-4;1-2-3-7(4,5)6/h5-8H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;.
What are the key properties of prop-2-ene-1-sulfonic acid;tetraethylazanium?
prop-2-ene-1-sulfonic acid;tetraethylazanium has a molecular weight of 252.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ene-1-sulfonic acid;tetraethylazanium is sourced from PubChem (CID 19803311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).