1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide

C27H40F17NO2S — CID 21418861

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H40F17NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-45(2)48(46,47)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h3-19H2,1-2H3
InChIKeyLKWKAYFZPJUSMR-UHFFFAOYSA-N
MW765.65 g/mol
LogP11.48
Rot. Bonds25

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide (PubChem CID 21418861) has the molecular formula C27H40F17NO2S and a molecular weight of 765.65 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide
PubChem CID21418861
Molecular FormulaC27H40F17NO2S
Molecular Weight765.65 g/mol
Exact Mass765.25
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H40F17NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-45(2)48(46,47)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h3-19H2,1-2H3
InChIKeyLKWKAYFZPJUSMR-UHFFFAOYSA-N
XLogP11.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.65
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyltricaprylylammonium bistriflamide
CID 16211009
Methyltricaprylylammonium triflate
CID 22678982
Tetrabutylammonium heptadecafluorooctanesulfonate
CID 16218638
1-Decanaminium, N-decyl-N,N-dimethyl-, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonate (1:1)
CID 92038711
N,N-Dibutyl-N-methylbutan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21079924
N,N,N-Tripropylpentan-1-aminium heptadecafluorooctane-1-sulfonate
CID 21418851
N-Methyl-N,N-dioctyl-1-octanaminium perfluoro-1-butanesulfonate
CID 22678981
N,N,N-Triethyldecan-1-aminium heptadecafluorooctane-1-sulfonate
CID 127262860
N,N,N-Tripropylpentan-1-aminium nonafluorobutane-1-sulfonate
CID 127262917
Triethyloctylammonium bis(trifluoromethylsulfonyl)imide
CID 121235740
Hexadecyltrimethylammonium bis(trifluoromethylsulfonyl)imide
CID 121235739
Tri-n-butyl-n-octylammonium-triflate
CID 87089406

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide (CID 21418861) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide is CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide?
The InChIKey is LKWKAYFZPJUSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F17NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-45(2)48(46,47)27(43,44)25(38,39)23(34,35)21(30,31)20(28,29)22(32,33)24(36,37)26(40,41)42/h3-19H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide has a molecular weight of 765.65 g/mol, XLogP of 11.48, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-methyl-N-octadecyloctane-1-sulfonamide is sourced from PubChem (CID 21418861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).