1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide

C13H17F12NO3S2 — CID 12064837

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F12NO3S2/c1-2-3-4-5-6-7-8-30(27,13(23,24)25)26-31(28,29)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-8H2,1H3
InChIKeyNTLWRHBFATZDLC-UHFFFAOYSA-N
MW527.39 g/mol
LogP6.09
Rot. Bonds11

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide (PubChem CID 12064837) has the molecular formula C13H17F12NO3S2 and a molecular weight of 527.39 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide
PubChem CID12064837
Molecular FormulaC13H17F12NO3S2
Molecular Weight527.39 g/mol
Exact Mass527.05
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F12NO3S2/c1-2-3-4-5-6-7-8-30(27,13(23,24)25)26-31(28,29)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-8H2,1H3
InChIKeyNTLWRHBFATZDLC-UHFFFAOYSA-N
XLogP6.09
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide with MolForge

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Related Compounds

[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102433
1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide
CID 20577522
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
triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium
CID 173363296
decane-1-sulfonic acid
CID 157391186
tricosane;trifluoromethanesulfonic acid
CID 161255361
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide (CID 12064837) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide is CCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide?
The InChIKey is NTLWRHBFATZDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F12NO3S2/c1-2-3-4-5-6-7-8-30(27,13(23,24)25)26-31(28,29)12(21,22)10(16,17)9(14,15)11(18,19)20/h2-8H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide has a molecular weight of 527.39 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide is sourced from PubChem (CID 12064837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).