ethenesulfonate;tetrabutylazanium

C18H39NO3S — CID 87158654

IUPACethenesulfonate;tetrabutylazanium
SMILESC=CS(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C2H4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyYATVRICWQKSUHN-UHFFFAOYSA-M
MW349.58 g/mol
LogP4.68
Rot. Bonds13

About ethenesulfonate;tetrabutylazanium

ethenesulfonate;tetrabutylazanium (PubChem CID 87158654) has the molecular formula C18H39NO3S and a molecular weight of 349.58 g/mol. Its IUPAC name is ethenesulfonate;tetrabutylazanium.

Molecular Properties

Compound Nameethenesulfonate;tetrabutylazanium
PubChem CID87158654
Molecular FormulaC18H39NO3S
Molecular Weight349.58 g/mol
Exact Mass349.27
IUPAC Nameethenesulfonate;tetrabutylazanium
SMILESC=CS(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C2H4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1
InChIKeyYATVRICWQKSUHN-UHFFFAOYSA-M
XLogP4.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethenesulfonate;tetrabutylazanium?
The IUPAC name of ethenesulfonate;tetrabutylazanium (CID 87158654) is ethenesulfonate;tetrabutylazanium.
What is the SMILES notation for ethenesulfonate;tetrabutylazanium?
The canonical SMILES for ethenesulfonate;tetrabutylazanium is C=CS(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of ethenesulfonate;tetrabutylazanium?
The InChIKey is YATVRICWQKSUHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2H4O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-6(3,4)5/h5-16H2,1-4H3;2H,1H2,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethenesulfonate;tetrabutylazanium?
ethenesulfonate;tetrabutylazanium has a molecular weight of 349.58 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonate;tetrabutylazanium is sourced from PubChem (CID 87158654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).