bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)

C116H76F16I4O12S4 — CID 165096153

About bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)

bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium) (PubChem CID 165096153) has the molecular formula C116H76F16I4O12S4 and a molecular weight of 2601.72 g/mol. Its IUPAC name is bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium).

Molecular Properties

• Compound Name: bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)
• PubChem CID: 165096153
• Molecular Formula: C116H76F16I4O12S4
• Molecular Weight: 2601.72 g/mol
• Exact Mass: 2600.01
• IUPAC Name: bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)
• SMILES: FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)c1ccc(F)cc1[O-].O=C(O)c1ccc(F)cc1[O-].O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1
• InChI: InChI=1S/2C24H18IOS.2C20H12F6IS.2C7H5FO3.2C7H5FO2/c2*25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;2*21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;2*8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-3-1-5(2-4-6)7(9)10/h2*1-18H;2*1-12H;2*1-3,9H,(H,10,11);2*1-4H,(H,9,10)/q4*+1;;;;/p-4
• InChIKey: XNSKWPMPWATZMZ-UHFFFAOYSA-J
• XLogP: 30.78
• TPSA: 219.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2601.72
LogP ≤ 5	30.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)?

The IUPAC name of bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium) (CID 165096153) is bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium).

What is the SMILES notation for bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)?

The canonical SMILES for bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium) is FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(O)c1ccc(F)cc1[O-].O=C(O)c1ccc(F)cc1[O-].O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.

What is the InChIKey of bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)?

The InChIKey is XNSKWPMPWATZMZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C24H18IOS.2C20H12F6IS.2C7H5FO3.2C7H5FO2/c2*25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;2*21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;2*8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-3-1-5(2-4-6)7(9)10/h2*1-18H;2*1-12H;2*1-3,9H,(H,10,11);2*1-4H,(H,9,10)/q4*+1;;;;/p-4.

What are the key properties of bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)?

bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium) has a molecular weight of 2601.72 g/mol, XLogP of 30.78, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium) is sourced from PubChem (CID 165096153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).