2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium

C28H22F6O3S2 — CID 22057522

IUPAC2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H19S.C8H4F6O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyBWFZMLOHRAJLIJ-UHFFFAOYSA-M
MW584.60 g/mol
LogP8.03
Rot. Bonds4

About 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium

2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium (PubChem CID 22057522) has the molecular formula C28H22F6O3S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium
PubChem CID22057522
Molecular FormulaC28H22F6O3S2
Molecular Weight584.60 g/mol
Exact Mass584.09
IUPAC Name2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium
SMILESCc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H19S.C8H4F6O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyBWFZMLOHRAJLIJ-UHFFFAOYSA-M
XLogP8.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 58.03
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium?
The IUPAC name of 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium (CID 22057522) is 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium is Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium?
The InChIKey is BWFZMLOHRAJLIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C8H4F6O3S/c1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-7(10,11)4-1-2-6(18(15,16)17)5(3-4)8(12,13)14/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium?
2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium has a molecular weight of 584.60 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzenesulfonate;(3,5-dimethylphenyl)-diphenylsulfanium is sourced from PubChem (CID 22057522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).