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

C26H19F6O2S+ — CID 140916028

IUPACnaphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESOC(COc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H19F6O2S/c27-25(28,29)24(33,26(30,31)32)17-34-20-11-14-22(15-12-20)35(21-8-2-1-3-9-21)23-13-10-18-6-4-5-7-19(18)16-23/h1-16,33H,17H2/q+1
InChIKeyJMUMJRMKICDYNV-UHFFFAOYSA-N
MW509.49 g/mol
LogP7.17
Rot. Bonds6

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

naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140916028) has the molecular formula C26H19F6O2S+ and a molecular weight of 509.49 g/mol. Its IUPAC name is naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Namenaphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140916028
Molecular FormulaC26H19F6O2S+
Molecular Weight509.49 g/mol
Exact Mass509.10
IUPAC Namenaphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESOC(COc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H19F6O2S/c27-25(28,29)24(33,26(30,31)32)17-34-20-11-14-22(15-12-20)35(21-8-2-1-3-9-21)23-13-10-18-6-4-5-7-19(18)16-23/h1-16,33H,17H2/q+1
InChIKeyJMUMJRMKICDYNV-UHFFFAOYSA-N
XLogP7.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140916028) is naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is OC(COc1ccc([S+](c2ccccc2)c2ccc3ccccc3c2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is JMUMJRMKICDYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6O2S/c27-25(28,29)24(33,26(30,31)32)17-34-20-11-14-22(15-12-20)35(21-8-2-1-3-9-21)23-13-10-18-6-4-5-7-19(18)16-23/h1-16,33H,17H2/q+1.
What are the key properties of naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 509.49 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140916028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).