1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid

C40H24F8N2O11S2 — CID 58983651

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(Oc6ccc(S(=O)c7ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)c5)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C40H24F8N2O11S2/c1-20-9-12-27(17-32(20)37(41,42)38(43,44)61-39(45,46)40(47,48)63(56,57)58)62(55)26-13-10-23(11-14-26)60-25-8-4-6-22(16-25)50-35(53)30-18-28-29(19-31(30)36(50)54)34(52)49(33(28)51)21-5-3-7-24(15-21)59-2/h3-19H,1-2H3,(H,56,57,58)
InChIKeyFZWQPKFSGHMFOH-UHFFFAOYSA-N
MW924.75 g/mol
LogP6.94
Rot. Bonds13

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983651) has the molecular formula C40H24F8N2O11S2 and a molecular weight of 924.75 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid
PubChem CID58983651
Molecular FormulaC40H24F8N2O11S2
Molecular Weight924.75 g/mol
Exact Mass924.07
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(Oc6ccc(S(=O)c7ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)c5)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C40H24F8N2O11S2/c1-20-9-12-27(17-32(20)37(41,42)38(43,44)61-39(45,46)40(47,48)63(56,57)58)62(55)26-13-10-23(11-14-26)60-25-8-4-6-22(16-25)50-35(53)30-18-28-29(19-31(30)36(50)54)34(52)49(33(28)51)21-5-3-7-24(15-21)59-2/h3-19H,1-2H3,(H,56,57,58)
InChIKeyFZWQPKFSGHMFOH-UHFFFAOYSA-N
XLogP6.94
TPSA177.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.75
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983651) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-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-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(Oc6ccc(S(=O)c7ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c7)cc6)c5)c(=O)c4cc3c2=O)c1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The InChIKey is FZWQPKFSGHMFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F8N2O11S2/c1-20-9-12-27(17-32(20)37(41,42)38(43,44)61-39(45,46)40(47,48)63(56,57)58)62(55)26-13-10-23(11-14-26)60-25-8-4-6-22(16-25)50-35(53)30-18-28-29(19-31(30)36(50)54)34(52)49(33(28)51)21-5-3-7-24(15-21)59-2/h3-19H,1-2H3,(H,56,57,58).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 924.75 g/mol, XLogP of 6.94, 13 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-[3-[6-(3-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfinyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).