[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C20H16F5O3S2+ — CID 56981722

IUPAC[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15F5O3S2/c1-14-2-8-17(9-3-14)29(18-10-4-15(21)5-11-18,19-12-6-16(22)7-13-19)28-30(26,27)20(23,24)25/h2-13H,1H3/p+1
InChIKeyKXTRLUNMQSFEPE-UHFFFAOYSA-O
MW463.47 g/mol
LogP6.41
Rot. Bonds5

About [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 56981722) has the molecular formula C20H16F5O3S2+ and a molecular weight of 463.47 g/mol. Its IUPAC name is [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID56981722
Molecular FormulaC20H16F5O3S2+
Molecular Weight463.47 g/mol
Exact Mass463.05
IUPAC Name[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H15F5O3S2/c1-14-2-8-17(9-3-14)29(18-10-4-15(21)5-11-18,19-12-6-16(22)7-13-19)28-30(26,27)20(23,24)25/h2-13H,1H3/p+1
InChIKeyKXTRLUNMQSFEPE-UHFFFAOYSA-O
XLogP6.41
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 56.41
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
[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91142511
benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 91335174
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
1-fluoro-4-methylbenzene;methane
CID 158431518
chromium;1-fluoro-4-methylbenzene
CID 139244082
[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57109374
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 110440972
4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
CID 11677675
[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium
CID 91539256
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286

Frequently Asked Questions

What is the IUPAC name of [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 56981722) is [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is Cc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is KXTRLUNMQSFEPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15F5O3S2/c1-14-2-8-17(9-3-14)29(18-10-4-15(21)5-11-18,19-12-6-16(22)7-13-19)28-30(26,27)20(23,24)25/h2-13H,1H3/p+1.
What are the key properties of [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 463.47 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 56981722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).