tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate

C16H34F3NO6S2 — CID 87059959

IUPACtributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
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)
InChIKeyVQBJXJRHNOVEBO-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.53
Rot. Bonds13

About tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate

tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate (PubChem CID 87059959) has the molecular formula C16H34F3NO6S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
PubChem CID87059959
Molecular FormulaC16H34F3NO6S2
Molecular Weight457.58 g/mol
Exact Mass457.18
IUPAC Nametributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate
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)
InChIKeyVQBJXJRHNOVEBO-UHFFFAOYSA-N
XLogP3.53
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;trifluoromethanesulfonate?
The IUPAC name of tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate (CID 87059959) is tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate 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;trifluoromethanesulfonate?
The InChIKey is VQBJXJRHNOVEBO-UHFFFAOYSA-N. 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).
What are the key properties of tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate?
tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate has a molecular weight of 457.58 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(3-sulfopropyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87059959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).