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

C27H20F6O3S2 — CID 22316219

IUPAC3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17S.C8H4F6O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h2-15H,1H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyFCYBHZJGFAMDOZ-UHFFFAOYSA-M
MW570.58 g/mol
LogP7.72
Rot. Bonds4

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

3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 22316219) has the molecular formula C27H20F6O3S2 and a molecular weight of 570.58 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium
PubChem CID22316219
Molecular FormulaC27H20F6O3S2
Molecular Weight570.58 g/mol
Exact Mass570.08
IUPAC Name3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17S.C8H4F6O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h2-15H,1H3;1-3H,(H,15,16,17)/q+1;/p-1
InChIKeyFCYBHZJGFAMDOZ-UHFFFAOYSA-M
XLogP7.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 57.72
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;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium (CID 22316219) is 3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is FCYBHZJGFAMDOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C8H4F6O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h2-15H,1H3;1-3H,(H,15,16,17)/q+1;/p-1.
What are the key properties of 3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium?
3,5-bis(trifluoromethyl)benzenesulfonate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 570.58 g/mol, XLogP of 7.72, 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;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 22316219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).