(4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C29H27F3O4S2 — CID 22316225

IUPAC(4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23OS.C7H5F3O3S/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-17H,2-3,18H2,1H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyZMGQSHWURZTJCY-UHFFFAOYSA-M
MW560.66 g/mol
LogP7.57
Rot. Bonds8

About (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

(4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22316225) has the molecular formula C29H27F3O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22316225
Molecular FormulaC29H27F3O4S2
Molecular Weight560.66 g/mol
Exact Mass560.13
IUPAC Name(4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23OS.C7H5F3O3S/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-17H,2-3,18H2,1H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyZMGQSHWURZTJCY-UHFFFAOYSA-M
XLogP7.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22316225) is (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is ZMGQSHWURZTJCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.C7H5F3O3S/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-17H,2-3,18H2,1H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
(4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 560.66 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22316225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).