tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate

C23H40F3NO3S — CID 87416588

IUPACtetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H36N.C7H5F3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h5-16H2,1-4H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyZWKOTCPSQYMGGO-UHFFFAOYSA-M
MW467.64 g/mol
LogP6.61
Rot. Bonds13

About tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate

tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate (PubChem CID 87416588) has the molecular formula C23H40F3NO3S and a molecular weight of 467.64 g/mol. Its IUPAC name is tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Nametetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
PubChem CID87416588
Molecular FormulaC23H40F3NO3S
Molecular Weight467.64 g/mol
Exact Mass467.27
IUPAC Nametetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H36N.C7H5F3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h5-16H2,1-4H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyZWKOTCPSQYMGGO-UHFFFAOYSA-M
XLogP6.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
CID 139182956
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
CID 87203345
3-tert-butylbenzenesulfonate
CID 22438691
sodium 3-tert-butylbenzenesulfonate
CID 176759035
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
N-(1-aminohexan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 80697787
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate (CID 87416588) is tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZWKOTCPSQYMGGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C7H5F3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h5-16H2,1-4H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate?
tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate has a molecular weight of 467.64 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87416588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).