diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium

C18H19F6O2S+ — CID 140915958

IUPACdiethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium
SMILESCC[S+](CC)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C18H19F6O2S/c1-3-27(4-2)15-10-9-14(12-7-5-6-8-13(12)15)26-11-16(25,17(19,20)21)18(22,23)24/h5-10,25H,3-4,11H2,1-2H3/q+1
InChIKeyWFAXJNVTCQPBET-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.09
Rot. Bonds6

About diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium

diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium (PubChem CID 140915958) has the molecular formula C18H19F6O2S+ and a molecular weight of 413.40 g/mol. Its IUPAC name is diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium.

Molecular Properties

Compound Namediethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium
PubChem CID140915958
Molecular FormulaC18H19F6O2S+
Molecular Weight413.40 g/mol
Exact Mass413.10
IUPAC Namediethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium
SMILESCC[S+](CC)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C18H19F6O2S/c1-3-27(4-2)15-10-9-14(12-7-5-6-8-13(12)15)26-11-16(25,17(19,20)21)18(22,23)24/h5-10,25H,3-4,11H2,1-2H3/q+1
InChIKeyWFAXJNVTCQPBET-UHFFFAOYSA-N
XLogP5.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
The IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium (CID 140915958) is diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium.
What is the SMILES notation for diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
The canonical SMILES for diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium is CC[S+](CC)c1ccc(OCC(O)(C(F)(F)F)C(F)(F)F)c2ccccc12.
What is the InChIKey of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
The InChIKey is WFAXJNVTCQPBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6O2S/c1-3-27(4-2)15-10-9-14(12-7-5-6-8-13(12)15)26-11-16(25,17(19,20)21)18(22,23)24/h5-10,25H,3-4,11H2,1-2H3/q+1.
What are the key properties of diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium has a molecular weight of 413.40 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium is sourced from PubChem (CID 140915958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).