hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium

C12H21F7NO3S+ — CID 123686095

IUPAChydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
SMILESC[N+](C)(O)CCCCS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H21F7NO3S/c1-20(2,21)7-3-4-8-24(22,23)9-5-6-10(13,11(14,15)16)12(17,18)19/h21H,3-9H2,1-2H3/q+1
InChIKeyFHDRLXZRRZSWFW-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.26
Rot. Bonds9

About hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium

hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium (PubChem CID 123686095) has the molecular formula C12H21F7NO3S+ and a molecular weight of 392.36 g/mol. Its IUPAC name is hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium.

Molecular Properties

Compound Namehydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
PubChem CID123686095
Molecular FormulaC12H21F7NO3S+
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Namehydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium
SMILESC[N+](C)(O)CCCCS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H21F7NO3S/c1-20(2,21)7-3-4-8-24(22,23)9-5-6-10(13,11(14,15)16)12(17,18)19/h21H,3-9H2,1-2H3/q+1
InChIKeyFHDRLXZRRZSWFW-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
CID 123537470
N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine
CID 123585573
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine oxide
CID 123854005
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
N,N-dimethyl-4-(7,8,8,8-tetrafluoro-7-methyloctyl)sulfonylbutan-1-amine oxide
CID 157475981
azane;N,N-dimethyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutan-1-amine oxide
CID 161633874
N,N-diethyl-3-(1,1,2,2,3,3-hexafluorobutylsulfonyl)propan-1-amine oxide
CID 163605855
N,N-diethyl-4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)butan-1-amine oxide
CID 163671496
4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-N,N-dimethylbutan-1-amine oxide
CID 163899823

Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium?
The IUPAC name of hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium (CID 123686095) is hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium.
What is the SMILES notation for hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium?
The canonical SMILES for hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium is C[N+](C)(O)CCCCS(=O)(=O)CCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium?
The InChIKey is FHDRLXZRRZSWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F7NO3S/c1-20(2,21)7-3-4-8-24(22,23)9-5-6-10(13,11(14,15)16)12(17,18)19/h21H,3-9H2,1-2H3/q+1.
What are the key properties of hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium?
hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium has a molecular weight of 392.36 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[4-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl]sulfonylbutyl]azanium is sourced from PubChem (CID 123686095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).