4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium

C12H27FNO2S+ — CID 158715572

IUPAC4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium
SMILESCC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)C
InChIInChI=1S/C12H27FNO2S/c1-12(2,13)8-11-17(15,16)10-7-6-9-14(3,4)5/h6-11H2,1-5H3/q+1
InChIKeyIYLYEKKSYZTNOO-UHFFFAOYSA-N
MW268.42 g/mol
LogP2.03
Rot. Bonds8

About 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium

4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium (PubChem CID 158715572) has the molecular formula C12H27FNO2S+ and a molecular weight of 268.42 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium.

Molecular Properties

Compound Name4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium
PubChem CID158715572
Molecular FormulaC12H27FNO2S+
Molecular Weight268.42 g/mol
Exact Mass268.17
IUPAC Name4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium
SMILESCC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)C
InChIInChI=1S/C12H27FNO2S/c1-12(2,13)8-11-17(15,16)10-7-6-9-14(3,4)5/h6-11H2,1-5H3/q+1
InChIKeyIYLYEKKSYZTNOO-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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,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
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine oxide
CID 157417919
Azane;trimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium;bromide
CID 161938787
4-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)butyl-trimethylazanium
CID 163967023
3-(Fluoromethyl)-1-methyl-3-propan-2-ylsulfonylazetidine
CID 164831351
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643975
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-N-methylpentan-1-amine
CID 100643986
N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-N-methylpentan-1-amine
CID 121521793
4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine
CID 157417918

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium?
The IUPAC name of 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium (CID 158715572) is 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium.
What is the SMILES notation for 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium?
The canonical SMILES for 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium is CC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)C.
What is the InChIKey of 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium?
The InChIKey is IYLYEKKSYZTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27FNO2S/c1-12(2,13)8-11-17(15,16)10-7-6-9-14(3,4)5/h6-11H2,1-5H3/q+1.
What are the key properties of 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium?
4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium has a molecular weight of 268.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-3-methylbutyl)sulfonylbutyl-trimethylazanium is sourced from PubChem (CID 158715572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).