diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium

C25H25F6O2SSi+ — CID 140915980

IUPACdiphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
SMILESC[Si](C)(C)OC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H25F6O2SSi/c1-35(2,3)33-23(24(26,27)28,25(29,30)31)18-32-19-14-16-22(17-15-19)34(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyNJPNNLQUYHSZIT-UHFFFAOYSA-N
MW531.61 g/mol
LogP7.88
Rot. Bonds8

About diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium

diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium (PubChem CID 140915980) has the molecular formula C25H25F6O2SSi+ and a molecular weight of 531.61 g/mol. Its IUPAC name is diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
PubChem CID140915980
Molecular FormulaC25H25F6O2SSi+
Molecular Weight531.61 g/mol
Exact Mass531.12
IUPAC Namediphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
SMILESC[Si](C)(C)OC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H25F6O2SSi/c1-35(2,3)33-23(24(26,27)28,25(29,30)31)18-32-19-14-16-22(17-15-19)34(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyNJPNNLQUYHSZIT-UHFFFAOYSA-N
XLogP7.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916010
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
CID 161025552
[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140846986
[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-diphenylsulfanium
CID 176874101
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 159209585
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
2,2-difluoropropoxybenzene
CID 10997493
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium (CID 140915980) is diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium is C[Si](C)(C)OC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium?
The InChIKey is NJPNNLQUYHSZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6O2SSi/c1-35(2,3)33-23(24(26,27)28,25(29,30)31)18-32-19-14-16-22(17-15-19)34(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1.
What are the key properties of diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium?
diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium has a molecular weight of 531.61 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium is sourced from PubChem (CID 140915980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).