[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C58H42F34O9S4 — CID 139886143

About [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139886143) has the molecular formula C58H42F34O9S4 and a molecular weight of 1657.16 g/mol. Its IUPAC name is [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

• Compound Name: [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• PubChem CID: 139886143
• Molecular Formula: C58H42F34O9S4
• Molecular Weight: 1657.16 g/mol
• Exact Mass: 1656.12
• IUPAC Name: [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• SMILES: COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H21F17O6S2.C29H21F17O3S2/c1-49-16-4-10-19(11-5-16)53(20-12-6-17(50-2)7-13-20,21-14-8-18(51-3)9-15-21)52-54(47,48)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44;1-16-4-10-19(11-5-16)50(20-12-6-17(2)7-13-20,21-14-8-18(3)9-15-21)49-51(47,48)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h4-15H,1-3H3;4-15H,1-3H3
• InChIKey: FHEPCCHPYHDCQG-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1657.16
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The IUPAC name of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 139886143) is [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

What is the SMILES notation for [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The canonical SMILES for [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The InChIKey is FHEPCCHPYHDCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F17O6S2.C29H21F17O3S2/c1-49-16-4-10-19(11-5-16)53(20-12-6-17(50-2)7-13-20,21-14-8-18(51-3)9-15-21)52-54(47,48)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44;1-16-4-10-19(11-5-16)50(20-12-6-17(2)7-13-20,21-14-8-18(3)9-15-21)49-51(47,48)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h4-15H,1-3H3;4-15H,1-3H3.

What are the key properties of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 1657.16 g/mol, XLogP of 21.34, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[tris(4-methylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 139886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).