bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate

C28H25F3O5S2 — CID 22389865

IUPACbis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21O2S.C7H5F3O3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyUULUDOHJAMRORD-UHFFFAOYSA-M
MW562.63 g/mol
LogP6.72
Rot. Bonds6

About bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate

bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 22389865) has the molecular formula C28H25F3O5S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID22389865
Molecular FormulaC28H25F3O5S2
Molecular Weight562.63 g/mol
Exact Mass562.11
IUPAC Namebis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21O2S.C7H5F3O3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyUULUDOHJAMRORD-UHFFFAOYSA-M
XLogP6.72
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
2-(4-Methoxyphenyl)sulfonyl-1,3,5-trimethylbenzene
CID 345609
6-methoxy-2-(4-methoxyphenyl)-3-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-1-benzothiophen-1-one
CID 5863319
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
6-methoxy-2-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfanyl]-1H-1-benzothiophen-1-one
CID 5939915
2-(4-Cyclohexyloxy-Benzenesulfonyl)-1,3,5-Trimethyl-Benzene
CID 71561954
1-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 72188763
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
1-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]-2-(trifluoromethoxy)benzene
CID 76332693

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate (CID 22389865) is bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate is COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is UULUDOHJAMRORD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O2S.C7H5F3O3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 562.63 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).