1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium

C12H20F6NO4S2+ — CID 175511715

IUPAC1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium
SMILESO=S(=O)(CCCC[N+]1(CS(=O)(=O)C(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C12H20F6NO4S2/c13-11(14,15)24(20,21)9-5-4-8-19(6-2-1-3-7-19)10-25(22,23)12(16,17)18/h1-10H2/q+1
InChIKeyGDJNVQODGNSDOU-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.59
Rot. Bonds7

About 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium

1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium (PubChem CID 175511715) has the molecular formula C12H20F6NO4S2+ and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium
PubChem CID175511715
Molecular FormulaC12H20F6NO4S2+
Molecular Weight420.42 g/mol
Exact Mass420.07
IUPAC Name1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium
SMILESO=S(=O)(CCCC[N+]1(CS(=O)(=O)C(F)(F)F)CCCCC1)C(F)(F)F
InChIInChI=1S/C12H20F6NO4S2/c13-11(14,15)24(20,21)9-5-4-8-19(6-2-1-3-7-19)10-25(22,23)12(16,17)18/h1-10H2/q+1
InChIKeyGDJNVQODGNSDOU-UHFFFAOYSA-N
XLogP2.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(1,1,2,2,3,3-Hexafluoro-3-methylsulfonylpropyl)sulfonylpiperidine
CID 59524591
4-(Methylsulfonyl)-1-(2,2,2-trifluoroethyl)piperidine
CID 121183069
Bis(trifluoromethylsulfonyl)azanide;1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
CID 139986929
Diethyl-methyl-[1-(trifluoromethylsulfonyl)pentyl]azanium
CID 160167055
1-Methanidyl-4-(trifluoromethylsulfonyl)piperidine
CID 57868236
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonyl)ethyl]piperidine
CID 101424712
1-Methyl-2-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-propylpiperidin-1-ium
CID 139986930
1-Butyl-1-methyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
CID 157572026
1-Butyl-1-propyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
CID 159578812
1-Butyl-4,4-bis(trifluoromethylsulfonyl)piperidine
CID 159862545
1,1-Dipropyl-4,4-bis(trifluoromethylsulfonyl)piperidin-1-ium
CID 159926411
1-Pentyl-4,4-bis(trifluoromethylsulfonyl)piperidine
CID 160270965

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium (CID 175511715) is 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium is O=S(=O)(CCCC[N+]1(CS(=O)(=O)C(F)(F)F)CCCCC1)C(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium?
The InChIKey is GDJNVQODGNSDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6NO4S2/c13-11(14,15)24(20,21)9-5-4-8-19(6-2-1-3-7-19)10-25(22,23)12(16,17)18/h1-10H2/q+1.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium?
1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium has a molecular weight of 420.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium is sourced from PubChem (CID 175511715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).