bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium

C74H46F15I3OS4+4 — CID 160710184

About bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium

bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium (PubChem CID 160710184) has the molecular formula C74H46F15I3OS4+4 and a molecular weight of 1745.13 g/mol. Its IUPAC name is bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium.

Molecular Properties

• Compound Name: bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium
• PubChem CID: 160710184
• Molecular Formula: C74H46F15I3OS4+4
• Molecular Weight: 1745.13 g/mol
• Exact Mass: 1743.93
• IUPAC Name: bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium
• SMILES: FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Fc1cc([S+](c2ccc(I)cc2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+]2c3ccccc3OC3C=CC=CC32)cc1
• InChI: InChI=1S/C20H12F6IS.C18H8F6IS.C18H12F2IS.C18H14FOS/c21-19(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;19-13-5-11(6-14(20)17(13)23)26(10-3-1-9(25)2-4-10)12-7-15(21)18(24)16(22)8-12;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21/h1-12H;1-8H;1-12H;1-12,15,17H/q4*+1
• InChIKey: RRTFFSYNNPILLB-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1745.13
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium?

The IUPAC name of bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium (CID 160710184) is bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium.

What is the SMILES notation for bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium?

The canonical SMILES for bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium is FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Fc1cc([S+](c2ccc(I)cc2)c2cc(F)c(F)c(F)c2)cc(F)c1F.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(I)cc2)cc1.Fc1ccc([S+]2c3ccccc3OC3C=CC=CC32)cc1.

What is the InChIKey of bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium?

The InChIKey is RRTFFSYNNPILLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6IS.C18H8F6IS.C18H12F2IS.C18H14FOS/c21-19(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;19-13-5-11(6-14(20)17(13)23)26(10-3-1-9(25)2-4-10)12-7-15(21)18(24)16(22)8-12;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21/h1-12H;1-8H;1-12H;1-12,15,17H/q4*+1.

What are the key properties of bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium?

bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium has a molecular weight of 1745.13 g/mol, XLogP of 23.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-fluorophenyl)-(4-iodophenyl)sulfanium;10-(4-fluorophenyl)-4a,10a-dihydrophenoxathiin-10-ium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium;(4-iodophenyl)-bis(3,4,5-trifluorophenyl)sulfanium is sourced from PubChem (CID 160710184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).