1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

C46H28F8N2O13S2 — CID 58983631

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C46H28F8N2O13S2/c1-24-3-16-33(23-38(24)43(47,48)44(49,50)69-45(51,52)46(53,54)71(63,64)65)70(61,62)32-17-12-29(13-18-32)67-28-10-6-26(7-11-28)56-40(58)35-20-15-31(22-37(35)42(56)60)68-30-14-19-34-36(21-30)41(59)55(39(34)57)25-4-8-27(66-2)9-5-25/h3-23H,1-2H3,(H,63,64,65)
InChIKeyTWBZNZKLMZDUDY-UHFFFAOYSA-N
MW1032.85 g/mol
LogP9.80
Rot. Bonds15

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983631) has the molecular formula C46H28F8N2O13S2 and a molecular weight of 1032.85 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
PubChem CID58983631
Molecular FormulaC46H28F8N2O13S2
Molecular Weight1032.85 g/mol
Exact Mass1032.09
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C46H28F8N2O13S2/c1-24-3-16-33(23-38(24)43(47,48)44(49,50)69-45(51,52)46(53,54)71(63,64)65)70(61,62)32-17-12-29(13-18-32)67-28-10-6-26(7-11-28)56-40(58)35-20-15-31(22-37(35)42(56)60)68-30-14-19-34-36(21-30)41(59)55(39(34)57)25-4-8-27(66-2)9-5-25/h3-23H,1-2H3,(H,63,64,65)
InChIKeyTWBZNZKLMZDUDY-UHFFFAOYSA-N
XLogP9.80
TPSA200.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.85
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983631) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The InChIKey is TWBZNZKLMZDUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F8N2O13S2/c1-24-3-16-33(23-38(24)43(47,48)44(49,50)69-45(51,52)46(53,54)71(63,64)65)70(61,62)32-17-12-29(13-18-32)67-28-10-6-26(7-11-28)56-40(58)35-20-15-31(22-37(35)42(56)60)68-30-14-19-34-36(21-30)41(59)55(39(34)57)25-4-8-27(66-2)9-5-25/h3-23H,1-2H3,(H,63,64,65).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 1032.85 g/mol, XLogP of 9.80, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-[5-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).