1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium

C27H47F13NO3S+ — CID 88828317

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H46N.C6HF13O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h5-21H2,1-4H3;(H,20,21,22)/q+1;
InChIKeyWRUQIPYKKKJXFX-UHFFFAOYSA-N
MW712.72 g/mol
LogP10.52
Rot. Bonds22

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium (PubChem CID 88828317) has the molecular formula C27H47F13NO3S+ and a molecular weight of 712.72 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
PubChem CID88828317
Molecular FormulaC27H47F13NO3S+
Molecular Weight712.72 g/mol
Exact Mass712.31
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H46N.C6HF13O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h5-21H2,1-4H3;(H,20,21,22)/q+1;
InChIKeyWRUQIPYKKKJXFX-UHFFFAOYSA-N
XLogP10.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
CID 88828335
sodium perfluoroheptanesulfonate
CID 87558139
CID 87168941
CID 87168941
tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
CID 11355426
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87089549
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
CID 158275519
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium (CID 88828317) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium?
The InChIKey is WRUQIPYKKKJXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N.C6HF13O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h5-21H2,1-4H3;(H,20,21,22)/q+1;.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium has a molecular weight of 712.72 g/mol, XLogP of 10.52, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium is sourced from PubChem (CID 88828317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).