1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium

C13H27F6N2O4S2+ — CID 87089411

IUPAC1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H26N.C2HF6NO4S2/c1-5-6-7-8-9-10-11-12(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-11H2,1-4H3;9H/q+1;
InChIKeyBIJFTQXSFVKZSA-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.33
Rot. Bonds9

About 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium

1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium (PubChem CID 87089411) has the molecular formula C13H27F6N2O4S2+ and a molecular weight of 453.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium
PubChem CID87089411
Molecular FormulaC13H27F6N2O4S2+
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H26N.C2HF6NO4S2/c1-5-6-7-8-9-10-11-12(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-11H2,1-4H3;9H/q+1;
InChIKeyBIJFTQXSFVKZSA-UHFFFAOYSA-N
XLogP3.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium?
The IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium (CID 87089411) is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium.
What is the SMILES notation for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium?
The canonical SMILES for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium is CCCCCCCC[N+](C)(C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium?
The InChIKey is BIJFTQXSFVKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N.C2HF6NO4S2/c1-5-6-7-8-9-10-11-12(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-11H2,1-4H3;9H/q+1;.
What are the key properties of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium?
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium has a molecular weight of 453.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(octyl)azanium is sourced from PubChem (CID 87089411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).