but-3-ene-1-sulfonate;tributyl(methyl)azanium

C17H37NO3S — CID 88537162

IUPACbut-3-ene-1-sulfonate;tributyl(methyl)azanium
SMILESC=CCCS(=O)(=O)[O-].CCCC[N+](C)(CCCC)CCCC
InChIInChI=1S/C13H30N.C4H8O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-3-4-8(5,6)7/h5-13H2,1-4H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1
InChIKeyYDTUMEWFESGWQU-UHFFFAOYSA-M
MW335.55 g/mol
LogP3.94
Rot. Bonds12

About but-3-ene-1-sulfonate;tributyl(methyl)azanium

but-3-ene-1-sulfonate;tributyl(methyl)azanium (PubChem CID 88537162) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is but-3-ene-1-sulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Namebut-3-ene-1-sulfonate;tributyl(methyl)azanium
PubChem CID88537162
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Namebut-3-ene-1-sulfonate;tributyl(methyl)azanium
SMILESC=CCCS(=O)(=O)[O-].CCCC[N+](C)(CCCC)CCCC
InChIInChI=1S/C13H30N.C4H8O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-3-4-8(5,6)7/h5-13H2,1-4H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1
InChIKeyYDTUMEWFESGWQU-UHFFFAOYSA-M
XLogP3.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 53.94
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;tributyl(methyl)azanium?
The IUPAC name of but-3-ene-1-sulfonate;tributyl(methyl)azanium (CID 88537162) is but-3-ene-1-sulfonate;tributyl(methyl)azanium.
What is the SMILES notation for but-3-ene-1-sulfonate;tributyl(methyl)azanium?
The canonical SMILES for but-3-ene-1-sulfonate;tributyl(methyl)azanium is C=CCCS(=O)(=O)[O-].CCCC[N+](C)(CCCC)CCCC.
What is the InChIKey of but-3-ene-1-sulfonate;tributyl(methyl)azanium?
The InChIKey is YDTUMEWFESGWQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C4H8O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2-3-4-8(5,6)7/h5-13H2,1-4H3;2H,1,3-4H2,(H,5,6,7)/q+1;/p-1.
What are the key properties of but-3-ene-1-sulfonate;tributyl(methyl)azanium?
but-3-ene-1-sulfonate;tributyl(methyl)azanium has a molecular weight of 335.55 g/mol, XLogP of 3.94, 12 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;tributyl(methyl)azanium is sourced from PubChem (CID 88537162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).