bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium

C13H22F9NO6S3 — CID 158275519

IUPACbis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
SMILESCCCCCC[N+](C)(C)C.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H22N.C4F9O6S3/c1-5-6-7-8-9-10(2,3)4;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-9H2,1-4H3;/q+1;-1
InChIKeyGJODYMIDLAUOPB-UHFFFAOYSA-N
MW555.50 g/mol
LogP3.51
Rot. Bonds8

About bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium (PubChem CID 158275519) has the molecular formula C13H22F9NO6S3 and a molecular weight of 555.50 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
PubChem CID158275519
Molecular FormulaC13H22F9NO6S3
Molecular Weight555.50 g/mol
Exact Mass555.05
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
SMILESCCCCCC[N+](C)(C)C.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H22N.C4F9O6S3/c1-5-6-7-8-9-10(2,3)4;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-9H2,1-4H3;/q+1;-1
InChIKeyGJODYMIDLAUOPB-UHFFFAOYSA-N
XLogP3.51
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium
CID 158816446
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;tetrabutylazanium
CID 159421082
heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87089549
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
CID 88828335
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
CID 88828317

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium (CID 158275519) is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium is CCCCCC[N+](C)(C)C.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium?
The InChIKey is GJODYMIDLAUOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N.C4F9O6S3/c1-5-6-7-8-9-10(2,3)4;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-9H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium?
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium has a molecular weight of 555.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium is sourced from PubChem (CID 158275519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).