[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C22H22F3O4S2+ — CID 91366783

IUPAC[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCOc1c(C)cc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C22H21F3O4S2/c1-16-14-20(15-17(2)21(16)28-3)30(18-10-6-4-7-11-18,19-12-8-5-9-13-19)29-31(26,27)22(23,24)25/h4-15H,1-3H3/p+1
InChIKeyVEJRFFNWXNWFGV-UHFFFAOYSA-O
MW471.54 g/mol
LogP6.45
Rot. Bonds6

About [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 91366783) has the molecular formula C22H22F3O4S2+ and a molecular weight of 471.54 g/mol. Its IUPAC name is [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID91366783
Molecular FormulaC22H22F3O4S2+
Molecular Weight471.54 g/mol
Exact Mass471.09
IUPAC Name[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCOc1c(C)cc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C22H21F3O4S2/c1-16-14-20(15-17(2)21(16)28-3)30(18-10-6-4-7-11-18,19-12-8-5-9-13-19)29-31(26,27)22(23,24)25/h4-15H,1-3H3/p+1
InChIKeyVEJRFFNWXNWFGV-UHFFFAOYSA-O
XLogP6.45
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 91366783) is [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is COc1c(C)cc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is VEJRFFNWXNWFGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F3O4S2/c1-16-14-20(15-17(2)21(16)28-3)30(18-10-6-4-7-11-18,19-12-8-5-9-13-19)29-31(26,27)22(23,24)25/h4-15H,1-3H3/p+1.
What are the key properties of [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 471.54 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 91366783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).