2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid

C48H30F12O15S3 — CID 58879602

About 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid (PubChem CID 58879602) has the molecular formula C48H30F12O15S3 and a molecular weight of 1170.93 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
• PubChem CID: 58879602
• Molecular Formula: C48H30F12O15S3
• Molecular Weight: 1170.93 g/mol
• Exact Mass: 1170.06
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(SOOO)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)cc4)c3)cc2)c(F)c1F
• InChI: InChI=1S/C48H30F12O15S3/c49-31-37(55)46(76-75-74-61)38(56)32(50)43(31)71-16-13-68-28-7-1-22(2-8-28)25-19-26(23-3-9-29(10-4-23)69-14-17-72-44-33(51)39(57)47(77(62,63)64)40(58)34(44)52)21-27(20-25)24-5-11-30(12-6-24)70-15-18-73-45-35(53)41(59)48(78(65,66)67)42(60)36(45)54/h1-12,19-21,61H,13-18H2,(H,62,63,64)(H,65,66,67)
• InChIKey: WTWGOIOMCWCQMB-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.93
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid (CID 58879602) is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(SOOO)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)cc4)c3)cc2)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?

The InChIKey is WTWGOIOMCWCQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F12O15S3/c49-31-37(55)46(76-75-74-61)38(56)32(50)43(31)71-16-13-68-28-7-1-22(2-8-28)25-19-26(23-3-9-29(10-4-23)69-14-17-72-44-33(51)39(57)47(77(62,63)64)40(58)34(44)52)21-27(20-25)24-5-11-30(12-6-24)70-15-18-73-45-35(53)41(59)48(78(65,66)67)42(60)36(45)54/h1-12,19-21,61H,13-18H2,(H,62,63,64)(H,65,66,67).

What are the key properties of 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid has a molecular weight of 1170.93 g/mol, XLogP of 11.65, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid is sourced from PubChem (CID 58879602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).