5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate

C24H14N2O11S2-2 — CID 59400458

IUPAC5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate
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)/p-2
InChIKeyLRETWIJNJCRUGT-UHFFFAOYSA-L
MW570.51 g/mol
LogP0.35
Rot. Bonds5

About 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate

5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate (PubChem CID 59400458) has the molecular formula C24H14N2O11S2-2 and a molecular weight of 570.51 g/mol. Its IUPAC name is 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate
PubChem CID59400458
Molecular FormulaC24H14N2O11S2-2
Molecular Weight570.51 g/mol
Exact Mass570.00
IUPAC Name5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate
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)/p-2
InChIKeyLRETWIJNJCRUGT-UHFFFAOYSA-L
XLogP0.35
TPSA201.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 22943204
5-[5-[1,1,1,3,3,3-Hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-2-(4-methylphenoxy)benzenesulfonic acid
CID 118441026
2-[4-[5-[2-(1,3-Dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
CID 121426785
2-[4-[6-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-3-oxo-1H-isoindol-2-yl]-2-sulfophenoxy]-5-methylbenzenesulfonic acid
CID 149109902
2-Methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 20782883
2,5-Dimethyl-6-[6-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 21350857
2-Methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 22899383
2-Methyl-5-[[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]isoindole-1,3-dione
CID 53666708
6-Methyl-2-[4-[4-(4-methylphenoxy)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 56614306
6-Ethyl-2-[4-(4-ethylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 56615103
6-Methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 56628581
6-Methyl-2-[4-(3-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 57682047

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-sulfonatophenoxy]benzenesulfonate?
The IUPAC name of 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate (CID 59400458) is 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate.
What is the SMILES notation for 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate?
The canonical SMILES for 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate 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-sulfonatophenoxy]benzenesulfonate?
The InChIKey is LRETWIJNJCRUGT-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate?
5-methyl-2-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-2-sulfonatophenoxy]benzenesulfonate has a molecular weight of 570.51 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 13 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-sulfonatophenoxy]benzenesulfonate is sourced from PubChem (CID 59400458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).