diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium

C22H20F3O2S+ — CID 158389401

IUPACdiphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium
SMILESCC(O)(COc1ccccc1[S+](c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3O2S/c1-21(26,22(23,24)25)16-27-19-14-8-9-15-20(19)28(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,26H,16H2,1H3/q+1
InChIKeyGAFLJSPWAUGKFH-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.47
Rot. Bonds6

About diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium

diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium (PubChem CID 158389401) has the molecular formula C22H20F3O2S+ and a molecular weight of 405.46 g/mol. Its IUPAC name is diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium
PubChem CID158389401
Molecular FormulaC22H20F3O2S+
Molecular Weight405.46 g/mol
Exact Mass405.11
IUPAC Namediphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium
SMILESCC(O)(COc1ccccc1[S+](c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H20F3O2S/c1-21(26,22(23,24)25)16-27-19-14-8-9-15-20(19)28(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,26H,16H2,1H3/q+1
InChIKeyGAFLJSPWAUGKFH-UHFFFAOYSA-N
XLogP5.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)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

Related Compounds

phenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]methanone
CID 67804020
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 57357637
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
[2-(2-ethoxyethoxy)phenyl]-diphenylsulfanium
CID 139829675
(2-tert-butylphenyl)-diphenylsulfanium bromide
CID 86667399
1-amino-3-(2-tert-butylphenoxy)-2-methylpropan-2-ol
CID 64814834
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
tris(2-butoxyphenyl)sulfanium
CID 87493432
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
CID 139829931
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
CID 161025552
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033

Frequently Asked Questions

What is the IUPAC name of diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium?
The IUPAC name of diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium (CID 158389401) is diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium.
What is the SMILES notation for diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium?
The canonical SMILES for diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium is CC(O)(COc1ccccc1[S+](c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium?
The InChIKey is GAFLJSPWAUGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3O2S/c1-21(26,22(23,24)25)16-27-19-14-8-9-15-20(19)28(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,26H,16H2,1H3/q+1.
What are the key properties of diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium?
diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium has a molecular weight of 405.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium is sourced from PubChem (CID 158389401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).