1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide

C9H4F17NO2S — CID 102403774

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide
SMILES[2H]C([2H])([2H])NS(=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/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3/i1D3
InChIKeySRMWNTGHXHOWBT-FIBGUPNXSA-N
MW516.19 g/mol
LogP4.50
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide (PubChem CID 102403774) has the molecular formula C9H4F17NO2S and a molecular weight of 516.19 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-(trideuteriomethyl)octane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide
PubChem CID102403774
Molecular FormulaC9H4F17NO2S
Molecular Weight516.19 g/mol
Exact Mass515.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide
SMILES[2H]C([2H])([2H])NS(=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/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3/i1D3
InChIKeySRMWNTGHXHOWBT-FIBGUPNXSA-N
XLogP4.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.19
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide with MolForge

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Related Compounds

Volcano
CID 77797
1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
CID 109968
1-Heptanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-methyl-
CID 109951
Tridecafluoro-N-methylhexanesulphonamide
CID 109952
1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-methyl-
CID 109969
1-Heptanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-
CID 111914
N-Methylperfluorooctanesulfonamide
CID 3034468
N,N-Dimethyl perfluorooctane sulfonamide
CID 21418853
N-Ethyl-d5-perfluorooctanesulfonamide
CID 102145672
N-Propyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 14512906
N-Butylperfluorooctane-1-sulfonamide
CID 22149415
Heptadecafluoro-N-methylisooctanesulphonamide
CID 44147267

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-(trideuteriomethyl)octane-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-(trideuteriomethyl)octane-1-sulfonamide (CID 102403774) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-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-(trideuteriomethyl)octane-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-(trideuteriomethyl)octane-1-sulfonamide is [2H]C([2H])([2H])NS(=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-(trideuteriomethyl)octane-1-sulfonamide?
The InChIKey is SRMWNTGHXHOWBT-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3/i1D3.
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-(trideuteriomethyl)octane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide has a molecular weight of 516.19 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(trideuteriomethyl)octane-1-sulfonamide is sourced from PubChem (CID 102403774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).