difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid

C37H24F2N2O11S2 — CID 58983609

About difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid

difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid (PubChem CID 58983609) has the molecular formula C37H24F2N2O11S2 and a molecular weight of 774.73 g/mol. Its IUPAC name is difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid
• PubChem CID: 58983609
• Molecular Formula: C37H24F2N2O11S2
• Molecular Weight: 774.73 g/mol
• Exact Mass: 774.08
• IUPAC Name: difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid
• SMILES: COc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)S(=O)(=O)O)c7)cc6)cc5)c(=O)c4cc3c2=O)cc1
• InChI: InChI=1S/C37H24F2N2O11S2/c1-20-3-14-27(17-32(20)37(38,39)54(48,49)50)53(46,47)26-15-12-25(13-16-26)52-24-10-6-22(7-11-24)41-35(44)30-18-28-29(19-31(30)36(41)45)34(43)40(33(28)42)21-4-8-23(51-2)9-5-21/h3-19H,1-2H3,(H,48,49,50)
• InChIKey: DSCJNBPJXOHLOD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 185.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.73
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?

The IUPAC name of difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid (CID 58983609) is difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid.

What is the SMILES notation for difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?

The canonical SMILES for difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid is COc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C(F)(F)S(=O)(=O)O)c7)cc6)cc5)c(=O)c4cc3c2=O)cc1.

What is the InChIKey of difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?

The InChIKey is DSCJNBPJXOHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F2N2O11S2/c1-20-3-14-27(17-32(20)37(38,39)54(48,49)50)53(46,47)26-15-12-25(13-16-26)52-24-10-6-22(7-11-24)41-35(44)30-18-28-29(19-31(30)36(41)45)34(43)40(33(28)42)21-4-8-23(51-2)9-5-21/h3-19H,1-2H3,(H,48,49,50).

What are the key properties of difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid?

difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid has a molecular weight of 774.73 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[5-[4-[4-[6-(4-methoxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methanesulfonic acid is sourced from PubChem (CID 58983609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).