benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium

C20H13F6IO3S — CID 22389950

IUPACbenzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium
SMILESFC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H8F6I.C6H6O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;7-10(8,9)6-4-2-1-3-5-6/h1-8H;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyZLQHCLFLSIEURO-UHFFFAOYSA-M
MW574.28 g/mol
LogP2.44
Rot. Bonds3

About benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium

benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium (PubChem CID 22389950) has the molecular formula C20H13F6IO3S and a molecular weight of 574.28 g/mol. Its IUPAC name is benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium.

Molecular Properties

Compound Namebenzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium
PubChem CID22389950
Molecular FormulaC20H13F6IO3S
Molecular Weight574.28 g/mol
Exact Mass573.95
IUPAC Namebenzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium
SMILESFC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H8F6I.C6H6O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;7-10(8,9)6-4-2-1-3-5-6/h1-8H;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyZLQHCLFLSIEURO-UHFFFAOYSA-M
XLogP2.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium?
The IUPAC name of benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium (CID 22389950) is benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium.
What is the SMILES notation for benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium?
The canonical SMILES for benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium is FC(F)(F)c1ccc([I+]c2ccc(C(F)(F)F)cc2)cc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium?
The InChIKey is ZLQHCLFLSIEURO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8F6I.C6H6O3S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20;7-10(8,9)6-4-2-1-3-5-6/h1-8H;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium?
benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium has a molecular weight of 574.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;bis[4-(trifluoromethyl)phenyl]iodanium is sourced from PubChem (CID 22389950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).