2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid

C44H26F8O11S3 — CID 58672396

About 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid

2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58672396) has the molecular formula C44H26F8O11S3 and a molecular weight of 978.87 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 58672396
• Molecular Formula: C44H26F8O11S3
• Molecular Weight: 978.87 g/mol
• Exact Mass: 978.05
• IUPAC Name: 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6)cc5)c(F)c4F)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C44H26F8O11S3/c1-22-3-14-31(21-32(22)66(57,58)59)65(55,56)30-17-10-25(11-18-30)61-24-4-6-26(7-5-24)62-43-39(49)35(45)33(36(46)40(43)50)34-37(47)41(51)44(42(52)38(34)48)63-27-12-19-29(20-13-27)64(53,54)28-15-8-23(60-2)9-16-28/h3-21H,1-2H3,(H,57,58,59)
• InChIKey: FWWMNCPHGPNPBP-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.87
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 58672396) is 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid is COc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(S(=O)(=O)O)c7)cc6)cc5)c(F)c4F)c(F)c3F)cc2)cc1.

What is the InChIKey of 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is FWWMNCPHGPNPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F8O11S3/c1-22-3-14-31(21-32(22)66(57,58)59)65(55,56)30-17-10-25(11-18-30)61-24-4-6-26(7-5-24)62-43-39(49)35(45)33(36(46)40(43)50)34-37(47)41(51)44(42(52)38(34)48)63-27-12-19-29(20-13-27)64(53,54)28-15-8-23(60-2)9-16-28/h3-21H,1-2H3,(H,57,58,59).

What are the key properties of 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 978.87 g/mol, XLogP of 11.07, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58672396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).