[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C20H18F3O3S2+ — CID 91142511

IUPAC[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1ccccc1S([OH+]S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17F3O3S2/c1-16-10-8-9-15-19(16)27(17-11-4-2-5-12-17,18-13-6-3-7-14-18)26-28(24,25)20(21,22)23/h2-15H,1H3/p+1
InChIKeyWPCFXOPPCXJYOC-UHFFFAOYSA-O
MW427.49 g/mol
LogP6.14
Rot. Bonds5

About [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 91142511) has the molecular formula C20H18F3O3S2+ and a molecular weight of 427.49 g/mol. Its IUPAC name is [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID91142511
Molecular FormulaC20H18F3O3S2+
Molecular Weight427.49 g/mol
Exact Mass427.06
IUPAC Name[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1ccccc1S([OH+]S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17F3O3S2/c1-16-10-8-9-15-19(16)27(17-11-4-2-5-12-17,18-13-6-3-7-14-18)26-28(24,25)20(21,22)23/h2-15H,1H3/p+1
InChIKeyWPCFXOPPCXJYOC-UHFFFAOYSA-O
XLogP6.14
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 56.14
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91366783
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 56981722
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 174395609
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
2-methylbenzenesulfonic acid
CID 6925
[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91282794
2,2-difluoro-2-(2-methylphenyl)sulfonyl-1-phenylethanol
CID 19804765
[1,1-difluoro-2-(3-iodopropoxy)-2-oxoethyl]sulfonyl-[(2-fluorophenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 90933065
ethane;trifluoromethylsulfonylbenzene
CID 144556552
2-methylbenzenesulfonic acid;nickel
CID 174250296

Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 91142511) is [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is Cc1ccccc1S([OH+]S(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is WPCFXOPPCXJYOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17F3O3S2/c1-16-10-8-9-15-19(16)27(17-11-4-2-5-12-17,18-13-6-3-7-14-18)26-28(24,25)20(21,22)23/h2-15H,1H3/p+1.
What are the key properties of [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 427.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 91142511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).