[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

C25H25F3O6S2 — CID 57357637

IUPAC[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)COc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)18-26-21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyPLNDBRKAEQPTGN-UHFFFAOYSA-M
MW542.60 g/mol
LogP5.55
Rot. Bonds6

About [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 57357637) has the molecular formula C25H25F3O6S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID57357637
Molecular FormulaC25H25F3O6S2
Molecular Weight542.60 g/mol
Exact Mass542.10
IUPAC Name[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)COc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)18-26-21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyPLNDBRKAEQPTGN-UHFFFAOYSA-M
XLogP5.55
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate 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

(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 162622577
[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate
CID 22057300
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
[2-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87491705
[3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-fluorobenzenesulfonate
CID 22057372
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
diphenyl-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium
CID 158389401
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (CID 57357637) is [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is CC(C)(C)OC(=O)COc1ccccc1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is PLNDBRKAEQPTGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)18-26-21-16-10-11-17-22(21)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 542.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 57357637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).