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

C28H25F3O5S2 — CID 22389903

IUPACbis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
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)5-1-3-6(4-2-5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyWZCSOCKWGGOZMP-UHFFFAOYSA-M
MW562.63 g/mol
LogP6.72
Rot. Bonds6

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

bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22389903) has the molecular formula C28H25F3O5S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22389903
Molecular FormulaC28H25F3O5S2
Molecular Weight562.63 g/mol
Exact Mass562.11
IUPAC Namebis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
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)5-1-3-6(4-2-5)14(11,12)13/h4-15H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyWZCSOCKWGGOZMP-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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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22389903) is bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate is COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is WZCSOCKWGGOZMP-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)5-1-3-6(4-2-5)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;4-(trifluoromethyl)benzenesulfonate?
bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;4-(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;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22389903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).