tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid

C16H35F3NO6S2+ — CID 87059960

IUPACtributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H33NO3S.CHF3O3S/c1-4-7-11-16(12-8-5-2,13-9-6-3)14-10-15-20(17,18)19;2-1(3,4)8(5,6)7/h4-15H2,1-3H3;(H,5,6,7)/p+1
InChIKeyVQBJXJRHNOVEBO-UHFFFAOYSA-O
MW458.59 g/mol
LogP3.88
Rot. Bonds13

About tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid

tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid (PubChem CID 87059960) has the molecular formula C16H35F3NO6S2+ and a molecular weight of 458.59 g/mol. Its IUPAC name is tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid
PubChem CID87059960
Molecular FormulaC16H35F3NO6S2+
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Nametributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C15H33NO3S.CHF3O3S/c1-4-7-11-16(12-8-5-2,13-9-6-3)14-10-15-20(17,18)19;2-1(3,4)8(5,6)7/h4-15H2,1-3H3;(H,5,6,7)/p+1
InChIKeyVQBJXJRHNOVEBO-UHFFFAOYSA-O
XLogP3.88
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid?
The IUPAC name of tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid (CID 87059960) is tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid.
What is the SMILES notation for tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid?
The canonical SMILES for tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid is CCCC[N+](CCCC)(CCCC)CCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid?
The InChIKey is VQBJXJRHNOVEBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H33NO3S.CHF3O3S/c1-4-7-11-16(12-8-5-2,13-9-6-3)14-10-15-20(17,18)19;2-1(3,4)8(5,6)7/h4-15H2,1-3H3;(H,5,6,7)/p+1.
What are the key properties of tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid?
tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid has a molecular weight of 458.59 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87059960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).