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

C50H34F12O9S — CID 59554745

IUPAC4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(C)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/C50H34F12O9S/c1-24-35(51)39(55)47(40(56)36(24)52)69-18-15-66-32-9-3-26(4-10-32)29-21-30(27-5-11-33(12-6-27)67-16-19-70-48-41(57)37(53)25(2)38(54)42(48)58)23-31(22-29)28-7-13-34(14-8-28)68-17-20-71-49-43(59)45(61)50(72(63,64)65)46(62)44(49)60/h3-14,21-23H,15-20H2,1-2H3,(H,63,64,65)
InChIKeyBYOUGEIUBDSKAZ-UHFFFAOYSA-N
MW1038.86 g/mol
LogP12.59
Rot. Bonds19

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

4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 59554745) has the molecular formula C50H34F12O9S and a molecular weight of 1038.86 g/mol. Its IUPAC name is 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID59554745
Molecular FormulaC50H34F12O9S
Molecular Weight1038.86 g/mol
Exact Mass1038.17
IUPAC Name4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(C)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/C50H34F12O9S/c1-24-35(51)39(55)47(40(56)36(24)52)69-18-15-66-32-9-3-26(4-10-32)29-21-30(27-5-11-33(12-6-27)67-16-19-70-48-41(57)37(53)25(2)38(54)42(48)58)23-31(22-29)28-7-13-34(14-8-28)68-17-20-71-49-43(59)45(61)50(72(63,64)65)46(62)44(49)60/h3-14,21-23H,15-20H2,1-2H3,(H,63,64,65)
InChIKeyBYOUGEIUBDSKAZ-UHFFFAOYSA-N
XLogP12.59
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.86
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 59554745) is 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is Cc1c(F)c(F)c(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5c(F)c(F)c(C)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 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BYOUGEIUBDSKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34F12O9S/c1-24-35(51)39(55)47(40(56)36(24)52)69-18-15-66-32-9-3-26(4-10-32)29-21-30(27-5-11-33(12-6-27)67-16-19-70-48-41(57)37(53)25(2)38(54)42(48)58)23-31(22-29)28-7-13-34(14-8-28)68-17-20-71-49-43(59)45(61)50(72(63,64)65)46(62)44(49)60/h3-14,21-23H,15-20H2,1-2H3,(H,63,64,65).
What are the key properties of 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 1038.86 g/mol, XLogP of 12.59, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3,5-bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 59554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).