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

C49H32F12O12S2 — CID 59554759

IUPAC2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C49H32F12O12S2/c1-23-33(50)35(52)45(36(53)34(23)51)71-17-14-68-30-8-2-24(3-9-30)27-20-28(25-4-10-31(11-5-25)69-15-18-72-46-37(54)41(58)48(74(62,63)64)42(59)38(46)55)22-29(21-27)26-6-12-32(13-7-26)70-16-19-73-47-39(56)43(60)49(75(65,66)67)44(61)40(47)57/h2-13,20-22H,14-19H2,1H3,(H,62,63,64)(H,65,66,67)
InChIKeyZWGQPXDJYPSIPS-UHFFFAOYSA-N
MW1104.89 g/mol
LogP11.53
Rot. Bonds20

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

2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid (PubChem CID 59554759) has the molecular formula C49H32F12O12S2 and a molecular weight of 1104.89 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
PubChem CID59554759
Molecular FormulaC49H32F12O12S2
Molecular Weight1104.89 g/mol
Exact Mass1104.11
IUPAC Name2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)cc4)cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)c(F)c5F)cc4)c3)cc2)c(F)c1F
InChIInChI=1S/C49H32F12O12S2/c1-23-33(50)35(52)45(36(53)34(23)51)71-17-14-68-30-8-2-24(3-9-30)27-20-28(25-4-10-31(11-5-25)69-15-18-72-46-37(54)41(58)48(74(62,63)64)42(59)38(46)55)22-29(21-27)26-6-12-32(13-7-26)70-16-19-73-47-39(56)43(60)49(75(65,66)67)44(61)40(47)57/h2-13,20-22H,14-19H2,1H3,(H,62,63,64)(H,65,66,67)
InChIKeyZWGQPXDJYPSIPS-UHFFFAOYSA-N
XLogP11.53
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.89
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid with MolForge

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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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid (CID 59554759) is 2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid is Cc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(S(=O)(=O)O)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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?
The InChIKey is ZWGQPXDJYPSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32F12O12S2/c1-23-33(50)35(52)45(36(53)34(23)51)71-17-14-68-30-8-2-24(3-9-30)27-20-28(25-4-10-31(11-5-25)69-15-18-72-46-37(54)41(58)48(74(62,63)64)42(59)38(46)55)22-29(21-27)26-6-12-32(13-7-26)70-16-19-73-47-39(56)43(60)49(75(65,66)67)44(61)40(47)57/h2-13,20-22H,14-19H2,1H3,(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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid has a molecular weight of 1104.89 g/mol, XLogP of 11.53, 20 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid is sourced from PubChem (CID 59554759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).