(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

C26H19F5O3S2 — CID 22057280

IUPAC(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H19S.C6HF5O3S/c1-16-13-14-20(17(2)15-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h3-15H,1-2H3;(H,12,13,14)/q+1;/p-1
InChIKeyKVJLXXZAWPVWOV-UHFFFAOYSA-M
MW538.56 g/mol
LogP6.69
Rot. Bonds4

About (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate

(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 22057280) has the molecular formula C26H19F5O3S2 and a molecular weight of 538.56 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID22057280
Molecular FormulaC26H19F5O3S2
Molecular Weight538.56 g/mol
Exact Mass538.07
IUPAC Name(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H19S.C6HF5O3S/c1-16-13-14-20(17(2)15-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h3-15H,1-2H3;(H,12,13,14)/q+1;/p-1
InChIKeyKVJLXXZAWPVWOV-UHFFFAOYSA-M
XLogP6.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.69
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate (CID 22057280) is (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is Cc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is KVJLXXZAWPVWOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C6HF5O3S/c1-16-13-14-20(17(2)15-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h3-15H,1-2H3;(H,12,13,14)/q+1;/p-1.
What are the key properties of (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate?
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 538.56 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 22057280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).