diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium

C20H14F3O4S2+ — CID 87103015

IUPACdiphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
SMILESO=C(OS(=O)(=O)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H14F3O4S2/c21-20(22,23)29(25,26)27-19(24)15-11-13-18(14-12-15)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
InChIKeyMRHPJZZEBRZDCZ-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.79
Rot. Bonds5

About diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium

diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium (PubChem CID 87103015) has the molecular formula C20H14F3O4S2+ and a molecular weight of 439.46 g/mol. Its IUPAC name is diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
PubChem CID87103015
Molecular FormulaC20H14F3O4S2+
Molecular Weight439.46 g/mol
Exact Mass439.03
IUPAC Namediphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
SMILESO=C(OS(=O)(=O)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H14F3O4S2/c21-20(22,23)29(25,26)27-19(24)15-11-13-18(14-12-15)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
InChIKeyMRHPJZZEBRZDCZ-UHFFFAOYSA-N
XLogP4.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

trifluoromethylsulfonyl benzoate
CID 11064956
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
CID 171721905
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium?
The IUPAC name of diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium (CID 87103015) is diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium is O=C(OS(=O)(=O)C(F)(F)F)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium?
The InChIKey is MRHPJZZEBRZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3O4S2/c21-20(22,23)29(25,26)27-19(24)15-11-13-18(14-12-15)28(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1.
What are the key properties of diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium?
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium has a molecular weight of 439.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium is sourced from PubChem (CID 87103015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).