tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate

C17H36F3NO6S2 — CID 87059949

IUPACtributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
SMILESCCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H35NO3S.CHF3O3S/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;2-1(3,4)8(5,6)7/h4-16H2,1-3H3;(H,5,6,7)
InChIKeyZXRCZFIAAGUNND-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.92
Rot. Bonds14

About tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate

tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate (PubChem CID 87059949) has the molecular formula C17H36F3NO6S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
PubChem CID87059949
Molecular FormulaC17H36F3NO6S2
Molecular Weight471.60 g/mol
Exact Mass471.19
IUPAC Nametributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate
SMILESCCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H35NO3S.CHF3O3S/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;2-1(3,4)8(5,6)7/h4-16H2,1-3H3;(H,5,6,7)
InChIKeyZXRCZFIAAGUNND-UHFFFAOYSA-N
XLogP3.92
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(4-sulfobutyl)azanium;trifluoromethanesulfonate?
The IUPAC name of tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate (CID 87059949) is tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate is CCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate?
The InChIKey is ZXRCZFIAAGUNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S.CHF3O3S/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;2-1(3,4)8(5,6)7/h4-16H2,1-3H3;(H,5,6,7).
What are the key properties of tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate?
tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate has a molecular weight of 471.60 g/mol, XLogP of 3.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87059949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).