tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate

C18H36F3NO5S — CID 87059991

IUPACtributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H35NO3S.C2HF3O2/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;3-2(4,5)1(6)7/h4-16H2,1-3H3;(H,6,7)
InChIKeyVUIAOPCNFJCECO-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.17
Rot. Bonds14

About tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate

tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate (PubChem CID 87059991) has the molecular formula C18H36F3NO5S and a molecular weight of 435.55 g/mol. Its IUPAC name is tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
PubChem CID87059991
Molecular FormulaC18H36F3NO5S
Molecular Weight435.55 g/mol
Exact Mass435.23
IUPAC Nametributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
SMILESCCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H35NO3S.C2HF3O2/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;3-2(4,5)1(6)7/h4-16H2,1-3H3;(H,6,7)
InChIKeyVUIAOPCNFJCECO-UHFFFAOYSA-N
XLogP3.17
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

Triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059919
2,2,2-Trifluoroacetate;trimethyl(4-sulfobutyl)azanium
CID 87060018
2,2,2-Trifluoroacetate;trimethyl(3-sulfopropyl)azanium
CID 87060040
Methanesulfonic acid;tetrabutylazanium;2,2,2-trifluoroacetic acid
CID 162291090
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951431
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576

Frequently Asked Questions

What is the IUPAC name of tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate (CID 87059991) is tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate is CCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is VUIAOPCNFJCECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S.C2HF3O2/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;3-2(4,5)1(6)7/h4-16H2,1-3H3;(H,6,7).
What are the key properties of tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate?
tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 435.55 g/mol, XLogP of 3.17, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87059991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).