4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium

C20H16F3IO3S — CID 10768286

IUPAC4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.FC(F)(F)c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C13H9F3I.C7H8O3S/c14-13(15,16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKYTVXUCMDOQWGL-UHFFFAOYSA-M
MW520.31 g/mol
LogP1.73
Rot. Bonds3

About 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium

4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium (PubChem CID 10768286) has the molecular formula C20H16F3IO3S and a molecular weight of 520.31 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium
PubChem CID10768286
Molecular FormulaC20H16F3IO3S
Molecular Weight520.31 g/mol
Exact Mass519.98
IUPAC Name4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium
SMILESCc1ccc(S(=O)(=O)[O-])cc1.FC(F)(F)c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C13H9F3I.C7H8O3S/c14-13(15,16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKYTVXUCMDOQWGL-UHFFFAOYSA-M
XLogP1.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 51.73
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 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium?
The IUPAC name of 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium (CID 10768286) is 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium.
What is the SMILES notation for 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium?
The canonical SMILES for 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium is Cc1ccc(S(=O)(=O)[O-])cc1.FC(F)(F)c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium?
The InChIKey is KYTVXUCMDOQWGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3I.C7H8O3S/c14-13(15,16)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium?
4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium has a molecular weight of 520.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;phenyl-[4-(trifluoromethyl)phenyl]iodanium is sourced from PubChem (CID 10768286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).