trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium

C25H49F6NO6S3 — CID 158816446

IUPACtrifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H46N.C4H3F6O6S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h5-21H2,1-4H3;1H3/q+1;-1
InChIKeyIVIGRWKTPXRYQZ-UHFFFAOYSA-N
MW669.86 g/mol
LogP7.30
Rot. Bonds20

About trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium

trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium (PubChem CID 158816446) has the molecular formula C25H49F6NO6S3 and a molecular weight of 669.86 g/mol. Its IUPAC name is trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Nametrifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium
PubChem CID158816446
Molecular FormulaC25H49F6NO6S3
Molecular Weight669.86 g/mol
Exact Mass669.26
IUPAC Nametrifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H46N.C4H3F6O6S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h5-21H2,1-4H3;1H3/q+1;-1
InChIKeyIVIGRWKTPXRYQZ-UHFFFAOYSA-N
XLogP7.30
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 57.30
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

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
CID 158275519
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
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
CID 174627285
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
CID 174832870
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

Frequently Asked Questions

What is the IUPAC name of trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium?
The IUPAC name of trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium (CID 158816446) is trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium.
What is the SMILES notation for trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium?
The canonical SMILES for trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium?
The InChIKey is IVIGRWKTPXRYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N.C4H3F6O6S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h5-21H2,1-4H3;1H3/q+1;-1.
What are the key properties of trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium?
trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium has a molecular weight of 669.86 g/mol, XLogP of 7.30, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium is sourced from PubChem (CID 158816446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).