bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate

C25H26F3IO3S — CID 22935083

IUPACbis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESCCCc1ccc([I+]c2ccc(CCC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22I.C7H5F3O3S/c1-3-5-15-7-11-17(12-8-15)19-18-13-9-16(6-4-2)10-14-18;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h7-14H,3-6H2,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyQMJBWQPETORWSR-UHFFFAOYSA-M
MW590.45 g/mol
LogP3.33
Rot. Bonds7

About bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate

bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 22935083) has the molecular formula C25H26F3IO3S and a molecular weight of 590.45 g/mol. Its IUPAC name is bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID22935083
Molecular FormulaC25H26F3IO3S
Molecular Weight590.45 g/mol
Exact Mass590.06
IUPAC Namebis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESCCCc1ccc([I+]c2ccc(CCC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C18H22I.C7H5F3O3S/c1-3-5-15-7-11-17(12-8-15)19-18-13-9-16(6-4-2)10-14-18;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h7-14H,3-6H2,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyQMJBWQPETORWSR-UHFFFAOYSA-M
XLogP3.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.45
LogP ≤ 53.33
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 bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate (CID 22935083) is bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate is CCCc1ccc([I+]c2ccc(CCC)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is QMJBWQPETORWSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22I.C7H5F3O3S/c1-3-5-15-7-11-17(12-8-15)19-18-13-9-16(6-4-2)10-14-18;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h7-14H,3-6H2,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 590.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22935083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).