1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H17F6NO4S2 — CID 87858947

IUPAC1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F6NO4S2/c1-2-3-4-5-6-7-8-17(22(18,19)9(11,12)13)23(20,21)10(14,15)16/h2-8H2,1H3
InChIKeyIMUVYRWVLLYINV-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.35
Rot. Bonds9

About 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87858947) has the molecular formula C10H17F6NO4S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87858947
Molecular FormulaC10H17F6NO4S2
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H17F6NO4S2/c1-2-3-4-5-6-7-8-17(22(18,19)9(11,12)13)23(20,21)10(14,15)16/h2-8H2,1H3
InChIKeyIMUVYRWVLLYINV-UHFFFAOYSA-N
XLogP3.35
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethyloctylammonium bis[(trifluoromethyl)sulfonyl]imide
CID 25171606
Trimethyl-n-heptylammonium-bis(trifluoromethylsulfonyl) amide
CID 25172828
1,1,1-trifluoro-N-hexyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87353134
Trimethyldecylammonium bis[(trifluoromethyl)sulfonyl]imide
CID 129853801
N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-hexyloctane-1-sulfonamide
CID 53814045
N-dodecyl-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
CID 58962026
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium
CID 87089411
N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858948
1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858970
N,N,N',N'-Tetrakis(trifluoromethylsulfonyl)dodecane-1,12-diamine
CID 121433236
Tetradecylimino-bis(trifluoromethylsulfonyl)azanium
CID 123991220
N-[6-[bis(methylsulfonyl)amino]hexyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628581

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87858947) is 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is IMUVYRWVLLYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NO4S2/c1-2-3-4-5-6-7-8-17(22(18,19)9(11,12)13)23(20,21)10(14,15)16/h2-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 393.37 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-octyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87858947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).