[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride

C17H25ClF13NOS — CID 162320824

IUPAC[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C17H25F13NOS.ClH/c1-31(2,3)8-12(32)9-33-5-4-10(14(19,20)21)6-11(15(22,23)24)7-13(18,16(25,26)27)17(28,29)30;/h10-12,32H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyILTDXAAKBWVLKF-UHFFFAOYSA-M
MW573.89 g/mol
LogP3.15
Rot. Bonds11

About [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride

[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride (PubChem CID 162320824) has the molecular formula C17H25ClF13NOS and a molecular weight of 573.89 g/mol. Its IUPAC name is [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride
PubChem CID162320824
Molecular FormulaC17H25ClF13NOS
Molecular Weight573.89 g/mol
Exact Mass573.11
IUPAC Name[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.[Cl-]
InChIInChI=1S/C17H25F13NOS.ClH/c1-31(2,3)8-12(32)9-33-5-4-10(14(19,20)21)6-11(15(22,23)24)7-13(18,16(25,26)27)17(28,29)30;/h10-12,32H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyILTDXAAKBWVLKF-UHFFFAOYSA-M
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.89
LogP ≤ 53.15
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'}

Analyze [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
[2-Hydroxy-3-[7,8,8,8-tetrafluoro-3-methyl-5,7-bis(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium
CID 57709828
[2-Hydroxy-3-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropyl]-trimethylazanium
CID 57709841
[2-Hydroxy-3-[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfanylpropyl]-trimethylazanium
CID 57709896
[2-Hydroxy-3-[5,6,6,6-tetrafluoro-3,5-bis(trifluoromethyl)hexyl]sulfanylpropyl]-trimethylazanium
CID 57709910
1-(Dimethylamino)-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropan-2-ol
CID 57709919
[2-Hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium
CID 57709929
[2-Hydroxy-3-[6,7,7,7-tetrafluoro-4-(2-fluoro-2-methylpropyl)-6-methylheptyl]sulfanylpropyl]-trimethylazanium
CID 57709972

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride (CID 162320824) is [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride is C[N+](C)(C)CC(O)CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.[Cl-].
What is the InChIKey of [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride?
The InChIKey is ILTDXAAKBWVLKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25F13NOS.ClH/c1-31(2,3)8-12(32)9-33-5-4-10(14(19,20)21)6-11(15(22,23)24)7-13(18,16(25,26)27)17(28,29)30;/h10-12,32H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride?
[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride has a molecular weight of 573.89 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride is sourced from PubChem (CID 162320824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).