bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate

C32H27Cl2IO8S2 — CID 87706621

IUPACbis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate
SMILESCc1ccccc1[S+](c1ccc(Sc2ccc([I+]c3ccccc3)cc2)cc1)c1ccccc1C.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H27IS2.2ClHO4/c1-24-10-6-8-14-31(24)35(32-15-9-7-11-25(32)2)30-22-20-29(21-23-30)34-28-18-16-27(17-19-28)33-26-12-4-3-5-13-26;2*2-1(3,4)5/h3-23H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyWBODVDZPZUHFPX-UHFFFAOYSA-L
MW801.50 g/mol
LogP-3.83
Rot. Bonds7

About bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate

bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate (PubChem CID 87706621) has the molecular formula C32H27Cl2IO8S2 and a molecular weight of 801.50 g/mol. Its IUPAC name is bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate.

Molecular Properties

Compound Namebis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate
PubChem CID87706621
Molecular FormulaC32H27Cl2IO8S2
Molecular Weight801.50 g/mol
Exact Mass799.96
IUPAC Namebis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate
SMILESCc1ccccc1[S+](c1ccc(Sc2ccc([I+]c3ccccc3)cc2)cc1)c1ccccc1C.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H27IS2.2ClHO4/c1-24-10-6-8-14-31(24)35(32-15-9-7-11-25(32)2)30-22-20-29(21-23-30)34-28-18-16-27(17-19-28)33-26-12-4-3-5-13-26;2*2-1(3,4)5/h3-23H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyWBODVDZPZUHFPX-UHFFFAOYSA-L
XLogP-3.83
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.50
LogP ≤ 5-3.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate?
The IUPAC name of bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate (CID 87706621) is bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate.
What is the SMILES notation for bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate?
The canonical SMILES for bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate is Cc1ccccc1[S+](c1ccc(Sc2ccc([I+]c3ccccc3)cc2)cc1)c1ccccc1C.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate?
The InChIKey is WBODVDZPZUHFPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H27IS2.2ClHO4/c1-24-10-6-8-14-31(24)35(32-15-9-7-11-25(32)2)30-22-20-29(21-23-30)34-28-18-16-27(17-19-28)33-26-12-4-3-5-13-26;2*2-1(3,4)5/h3-23H,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate?
bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate has a molecular weight of 801.50 g/mol, XLogP of -3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenyl)-[4-(4-phenyliodoniophenyl)sulfanylphenyl]sulfanium diperchlorate is sourced from PubChem (CID 87706621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).