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

C28H22F6O3S2 — CID 22316213

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19S.C8H4F6O3S/c1-16-13-14-20(17(2)15-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyJYGKGYOWHAJUQH-UHFFFAOYSA-M
MW584.60 g/mol
LogP8.03
Rot. Bonds4

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

3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium (PubChem CID 22316213) has the molecular formula C28H22F6O3S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium
PubChem CID22316213
Molecular FormulaC28H22F6O3S2
Molecular Weight584.60 g/mol
Exact Mass584.09
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19S.C8H4F6O3S/c1-16-13-14-20(17(2)15-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyJYGKGYOWHAJUQH-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 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium (CID 22316213) is 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium?
The InChIKey is JYGKGYOWHAJUQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19S.C8H4F6O3S/c1-16-13-14-20(17(2)15-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h3-15H,1-2H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium?
3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-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 3,5-bis(trifluoromethyl)benzenesulfonate;(2,4-dimethylphenyl)-diphenylsulfanium is sourced from PubChem (CID 22316213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).