[2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride

C11H19ClF7NOS — CID 157095726

IUPAC[2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CSCCC(F)(C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C11H19F7NOS.ClH/c1-19(2,3)6-8(20)7-21-5-4-9(12,10(13,14)15)11(16,17)18;/h8,20H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyVFLVVYPBSNGVRW-UHFFFAOYSA-M
MW381.79 g/mol
LogP0.01
Rot. Bonds7

About [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride

[2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride (PubChem CID 157095726) has the molecular formula C11H19ClF7NOS and a molecular weight of 381.79 g/mol. Its IUPAC name is [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride
PubChem CID157095726
Molecular FormulaC11H19ClF7NOS
Molecular Weight381.79 g/mol
Exact Mass381.08
IUPAC Name[2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CSCCC(F)(C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C11H19F7NOS.ClH/c1-19(2,3)6-8(20)7-21-5-4-9(12,10(13,14)15)11(16,17)18;/h8,20H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyVFLVVYPBSNGVRW-UHFFFAOYSA-M
XLogP0.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 50.01
H-Bond Donors ≤ 51
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

6:2 Fluorotelomer thiohydroxy ammonium chloride
CID 11027845
[2-Hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium
CID 11027846
n:2 Fluorotelomer thio hydroxy ammonium, n=2
CID 101479853
8:2 FTTh-(2)OHPr-TriMeAm
CID 138394410
8:2 Fluorotelomer thioether hydroxyammonium chloride
CID 138394411
[3-(2-(Perfluorodecyl)ethylsulfanyl)-2-hydroxypropyl]-trimethylazanium
CID 139596842
[1-Hydroxy-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylethyl]-trimethylazanium
CID 57709791
[2-Hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium
CID 57709846
[2-Hydroxy-3-[5,6,6,6-tetrafluoro-3,5-bis(trifluoromethyl)hexyl]sulfanylpropyl]-trimethylazanium
CID 57709910
[2-Hydroxy-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propyl]-trimethylazanium chloride
CID 88717550
[2-Hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propyl]-trimethylazanium;hydrochloride
CID 157633514
[2-Hydroxy-3-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfanylpropyl]-trimethylazanium chloride
CID 157798770

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride (CID 157095726) is [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride is C[N+](C)(C)CC(O)CSCCC(F)(C(F)(F)F)C(F)(F)F.[Cl-].
What is the InChIKey of [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride?
The InChIKey is VFLVVYPBSNGVRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19F7NOS.ClH/c1-19(2,3)6-8(20)7-21-5-4-9(12,10(13,14)15)11(16,17)18;/h8,20H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride?
[2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride has a molecular weight of 381.79 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium chloride is sourced from PubChem (CID 157095726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).