sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene

C52H39F10NaO6S — CID 58185902

About sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene

sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene (PubChem CID 58185902) has the molecular formula C52H39F10NaO6S and a molecular weight of 1004.91 g/mol. Its IUPAC name is sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

• Compound Name: sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene
• PubChem CID: 58185902
• Molecular Formula: C52H39F10NaO6S
• Molecular Weight: 1004.91 g/mol
• Exact Mass: 1004.22
• IUPAC Name: sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene
• SMILES: COCc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4c[c-]c(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)C(F)(F)F)cc5)cc4)cc3C)cc2)C(F)(F)F)cc1.[Na+]
• InChI: InChI=1S/C52H39F10O6S.Na/c1-30-28-42(26-27-43(30)67-39-18-12-35(13-19-39)49(3,51(57,58)59)33-8-6-32(7-9-33)29-65-5)69(63,64)41-24-22-38(23-25-41)66-37-16-10-34(11-17-37)50(4,52(60,61)62)36-14-20-40(21-15-36)68-48-46(55)44(53)31(2)45(54)47(48)56;/h6-22,24-28H,29H2,1-5H3;/q-1;+1
• InChIKey: NQGRDEGDVQQSBL-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.91
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene?

The IUPAC name of sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene (CID 58185902) is sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene.

What is the SMILES notation for sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene?

The canonical SMILES for sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene is COCc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4c[c-]c(Oc5ccc(C(C)(c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)C(F)(F)F)cc5)cc4)cc3C)cc2)C(F)(F)F)cc1.[Na+].

What is the InChIKey of sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene?

The InChIKey is NQGRDEGDVQQSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F10O6S.Na/c1-30-28-42(26-27-43(30)67-39-18-12-35(13-19-39)49(3,51(57,58)59)33-8-6-32(7-9-33)29-65-5)69(63,64)41-24-22-38(23-25-41)66-37-16-10-34(11-17-37)50(4,52(60,61)62)36-14-20-40(21-15-36)68-48-46(55)44(53)31(2)45(54)47(48)56;/h6-22,24-28H,29H2,1-5H3;/q-1;+1.

What are the key properties of sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene?

sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 1004.91 g/mol, XLogP of 11.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1,2,4,5-tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene-6-id-1-yl]oxyphenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 58185902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).