2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C29H20F8O10S2 — CID 59724396

About 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 59724396) has the molecular formula C29H20F8O10S2 and a molecular weight of 744.59 g/mol. Its IUPAC name is 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 59724396
• Molecular Formula: C29H20F8O10S2
• Molecular Weight: 744.59 g/mol
• Exact Mass: 744.04
• IUPAC Name: 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)C(F)(F)Oc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C29H20F8O10S2/c30-26(31,28(34,35)48(40,41)42)46-23-13-5-19(6-14-23)25(17-1-9-21(38)10-2-17,18-3-11-22(39)12-4-18)20-7-15-24(16-8-20)47-27(32,33)29(36,37)49(43,44)45/h1-16,38-39H,(H,40,41,42)(H,43,44,45)
• InChIKey: KYZPKNAFKQULAQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 59724396) is 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)Oc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is KYZPKNAFKQULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F8O10S2/c30-26(31,28(34,35)48(40,41)42)46-23-13-5-19(6-14-23)25(17-1-9-21(38)10-2-17,18-3-11-22(39)12-4-18)20-7-15-24(16-8-20)47-27(32,33)29(36,37)49(43,44)45/h1-16,38-39H,(H,40,41,42)(H,43,44,45).

What are the key properties of 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 744.59 g/mol, XLogP of 6.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(4-hydroxyphenyl)-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]methyl]phenoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 59724396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).