[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C25H22F3O5S4+ — CID 90745699

IUPAC[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCOc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(Sc3ccccc3)s2)cc1
InChIInChI=1S/C25H21F3O5S4/c1-31-18-8-12-21(13-9-18)36(33-37(29,30)25(26,27)28,22-14-10-19(32-2)11-15-22)24-17-16-23(35-24)34-20-6-4-3-5-7-20/h3-17H,1-2H3/p+1
InChIKeyVUJYOJXEYKCIEP-UHFFFAOYSA-O
MW587.71 g/mol
LogP8.06
Rot. Bonds9

About [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 90745699) has the molecular formula C25H22F3O5S4+ and a molecular weight of 587.71 g/mol. Its IUPAC name is [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID90745699
Molecular FormulaC25H22F3O5S4+
Molecular Weight587.71 g/mol
Exact Mass587.03
IUPAC Name[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCOc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(Sc3ccccc3)s2)cc1
InChIInChI=1S/C25H21F3O5S4/c1-31-18-8-12-21(13-9-18)36(33-37(29,30)25(26,27)28,22-14-10-19(32-2)11-15-22)24-17-16-23(35-24)34-20-6-4-3-5-7-20/h3-17H,1-2H3/p+1
InChIKeyVUJYOJXEYKCIEP-UHFFFAOYSA-O
XLogP8.06
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91366783
5-(4-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162525
[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141340774
1-[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]ethanone
CID 102101600
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 178004081
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
hydroxy-(4-methoxyphenyl)-oxo-sulfanylidene-lambda6-sulfane
CID 6912594
anisole;2,2,2-trifluoroacetic acid
CID 66633105

Frequently Asked Questions

What is the IUPAC name of [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 90745699) is [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is COc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(Sc3ccccc3)s2)cc1.
What is the InChIKey of [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is VUJYOJXEYKCIEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21F3O5S4/c1-31-18-8-12-21(13-9-18)36(33-37(29,30)25(26,27)28,22-14-10-19(32-2)11-15-22)24-17-16-23(35-24)34-20-6-4-3-5-7-20/h3-17H,1-2H3/p+1.
What are the key properties of [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 587.71 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methoxyphenyl)-(5-phenylsulfanylthiophen-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 90745699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).