tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)

C96H160F24N8O12S4 — CID 139182956

IUPACtetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/4C16H36N.4C8H5F6NO3S/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15-19(16,17)18/h4*5-16H2,1-4H3;4*1-3,15H,(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyBZOKPLKOIDDRNP-UHFFFAOYSA-J
MW2202.60 g/mol
LogP30.40
Rot. Bonds56

About tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)

tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium) (PubChem CID 139182956) has the molecular formula C96H160F24N8O12S4 and a molecular weight of 2202.60 g/mol. Its IUPAC name is tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium).

Molecular Properties

Compound Nametetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
PubChem CID139182956
Molecular FormulaC96H160F24N8O12S4
Molecular Weight2202.60 g/mol
Exact Mass2201.07
IUPAC Nametetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/4C16H36N.4C8H5F6NO3S/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15-19(16,17)18/h4*5-16H2,1-4H3;4*1-3,15H,(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyBZOKPLKOIDDRNP-UHFFFAOYSA-J
XLogP30.40
TPSA276.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002202.60
LogP ≤ 530.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689
[3,5-bis(trifluoromethyl)phenyl]-tributylazanium
CID 158527583
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
CID 87203345
N-[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 2805852
N-[3-tert-butyl-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 118028245
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
hydrogen sulfate;tetrabutylazanium
CID 520578
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
CID 159421082
fluoro sulfate;tetrabutylazanium
CID 87072761

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)?
The IUPAC name of tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium) (CID 139182956) is tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium).
What is the SMILES notation for tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)?
The canonical SMILES for tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)?
The InChIKey is BZOKPLKOIDDRNP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H36N.4C8H5F6NO3S/c4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15-19(16,17)18/h4*5-16H2,1-4H3;4*1-3,15H,(H,16,17,18)/q4*+1;;;;/p-4.
What are the key properties of tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)?
tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium) has a molecular weight of 2202.60 g/mol, XLogP of 30.40, 56 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium) is sourced from PubChem (CID 139182956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).