butylazanium;trifluoromethanesulfonate

C5H12F3NO3S — CID 87424834

IUPACbutylazanium;trifluoromethanesulfonate
SMILESCCCC[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-2-3-4-5;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyTWVHANROIRVDNC-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.08
Rot. Bonds2

About butylazanium;trifluoromethanesulfonate

butylazanium;trifluoromethanesulfonate (PubChem CID 87424834) has the molecular formula C5H12F3NO3S and a molecular weight of 223.22 g/mol. Its IUPAC name is butylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebutylazanium;trifluoromethanesulfonate
PubChem CID87424834
Molecular FormulaC5H12F3NO3S
Molecular Weight223.22 g/mol
Exact Mass223.05
IUPAC Namebutylazanium;trifluoromethanesulfonate
SMILESCCCC[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H11N.CHF3O3S/c1-2-3-4-5;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7)
InChIKeyTWVHANROIRVDNC-UHFFFAOYSA-N
XLogP0.08
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Butyl-perfluorobutanesulfonamide
CID 86068657
N-Butyl-1,1,1-trifluoromethanesulfonamide
CID 20566739
1,1,1-trifluoro-N-propylmethanesulfonamide
CID 43258989
1,1,1-trifluoro-N-hexylmethanesulfonamide
CID 58427693
1,1,1-trifluoro-N-(2-methylpropyl)methanesulfonamide
CID 58427695
Ethylammonium trifluoromethane sulfonate
CID 88926541
1,1,1-Trifluoro-N-(2-methylbutyl)methanesulfonamide
CID 72183447
(s)-2-Methylbutylammonium triflate
CID 129750872
1,1,1-trifluoro-N-pentan-3-ylmethanesulfonamide
CID 166445234
1,1,1-trifluoro-N-hexan-3-ylmethanesulfonamide
CID 166446328
N-(3-aminopropyl)-1,1,1-trifluoromethanesulfonamide
CID 10998172
4-Trifluoromethanesulfonamido-1-butylamine
CID 11276038

Frequently Asked Questions

What is the IUPAC name of butylazanium;trifluoromethanesulfonate?
The IUPAC name of butylazanium;trifluoromethanesulfonate (CID 87424834) is butylazanium;trifluoromethanesulfonate.
What is the SMILES notation for butylazanium;trifluoromethanesulfonate?
The canonical SMILES for butylazanium;trifluoromethanesulfonate is CCCC[NH3+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of butylazanium;trifluoromethanesulfonate?
The InChIKey is TWVHANROIRVDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CHF3O3S/c1-2-3-4-5;2-1(3,4)8(5,6)7/h2-5H2,1H3;(H,5,6,7).
What are the key properties of butylazanium;trifluoromethanesulfonate?
butylazanium;trifluoromethanesulfonate has a molecular weight of 223.22 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 87424834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).