5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid

C24H16N2O11S2 — CID 59400459

IUPAC5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H16N2O11S2/c1-11-3-5-17(19(7-11)38(31,32)33)37-18-6-4-12(8-20(18)39(34,35)36)26-23(29)15-9-13-14(10-16(15)24(26)30)22(28)25(2)21(13)27/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyLRETWIJNJCRUGT-UHFFFAOYSA-N
MW572.53 g/mol
LogP1.03
Rot. Bonds5

About 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid

5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid (PubChem CID 59400459) has the molecular formula C24H16N2O11S2 and a molecular weight of 572.53 g/mol. Its IUPAC name is 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
PubChem CID59400459
Molecular FormulaC24H16N2O11S2
Molecular Weight572.53 g/mol
Exact Mass572.02
IUPAC Name5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H16N2O11S2/c1-11-3-5-17(19(7-11)38(31,32)33)37-18-6-4-12(8-20(18)39(34,35)36)26-23(29)15-9-13-14(10-16(15)24(26)30)22(28)25(2)21(13)27/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36)
InChIKeyLRETWIJNJCRUGT-UHFFFAOYSA-N
XLogP1.03
TPSA196.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?
The IUPAC name of 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid (CID 59400459) is 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid is Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?
The InChIKey is LRETWIJNJCRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O11S2/c1-11-3-5-17(19(7-11)38(31,32)33)37-18-6-4-12(8-20(18)39(34,35)36)26-23(29)15-9-13-14(10-16(15)24(26)30)22(28)25(2)21(13)27/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?
5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid has a molecular weight of 572.53 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfophenoxy]benzenesulfonic acid is sourced from PubChem (CID 59400459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).