4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium

C11H20F6NO2S+ — CID 163967023

IUPAC4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCC[N+](C)(C)C
InChIInChI=1S/C11H20F6NO2S/c1-9(12,13)10(14,15)11(16,17)21(19,20)8-6-5-7-18(2,3)4/h5-8H2,1-4H3/q+1
InChIKeyFHYPZZFAHRDYRX-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.77
Rot. Bonds8

About 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium

4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium (PubChem CID 163967023) has the molecular formula C11H20F6NO2S+ and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium.

Molecular Properties

Compound Name4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium
PubChem CID163967023
Molecular FormulaC11H20F6NO2S+
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Name4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCC[N+](C)(C)C
InChIInChI=1S/C11H20F6NO2S/c1-9(12,13)10(14,15)11(16,17)21(19,20)8-6-5-7-18(2,3)4/h5-8H2,1-4H3/q+1
InChIKeyFHYPZZFAHRDYRX-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 58918793
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 58918825
N-Methyl-4-[(3,3,3-trifluoropropyl)sulphonyl]butane-1-amine
CID 86696823
N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
CID 86696829
N-Methyl-4-[(4,4,4-trifluorobutyl)sulphonyl]butane-1-amine
CID 86696845
N-methyl-4-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]butane-1-amine
CID 86696860
Trimethylbutylammonium 1,1,2,2-tetrafluoroethanesulfonate
CID 117599473
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
CID 123585573
N,N-dimethyl-4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutan-1-amine
CID 123928450
3-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-N-methyl-N-propylpropan-1-amine
CID 123950433
4,4-Bis(1,1,2,2,2-pentafluoroethylsulfonyl)butyl-tributylazanium
CID 159665095
Diethyl-methyl-[1-(trifluoromethylsulfonyl)pentyl]azanium
CID 160167055

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium?
The IUPAC name of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium (CID 163967023) is 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium.
What is the SMILES notation for 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium?
The canonical SMILES for 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CCCC[N+](C)(C)C.
What is the InChIKey of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium?
The InChIKey is FHYPZZFAHRDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F6NO2S/c1-9(12,13)10(14,15)11(16,17)21(19,20)8-6-5-7-18(2,3)4/h5-8H2,1-4H3/q+1.
What are the key properties of 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium?
4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium has a molecular weight of 344.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butyl-trimethylazanium is sourced from PubChem (CID 163967023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).