3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid

C20H10Cl2N2O5S — CID 168518715

IUPAC3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C20H10Cl2N2O5S/c21-9-5-13-14-6-10(22)8-16(30(27,28)29)18(14)23-17(13)15(7-9)24-19(25)11-3-1-2-4-12(11)20(24)26/h1-8,23H,(H,27,28,29)
InChIKeyWUGGUBRANIEWGO-UHFFFAOYSA-N
MW461.28 g/mol
LogP4.68
Rot. Bonds2

About 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid

3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid (PubChem CID 168518715) has the molecular formula C20H10Cl2N2O5S and a molecular weight of 461.28 g/mol. Its IUPAC name is 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
PubChem CID168518715
Molecular FormulaC20H10Cl2N2O5S
Molecular Weight461.28 g/mol
Exact Mass459.97
IUPAC Name3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C20H10Cl2N2O5S/c21-9-5-13-14-6-10(22)8-16(30(27,28)29)18(14)23-17(13)15(7-9)24-19(25)11-3-1-2-4-12(11)20(24)26/h1-8,23H,(H,27,28,29)
InChIKeyWUGGUBRANIEWGO-UHFFFAOYSA-N
XLogP4.68
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid (CID 168518715) is 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid is O=C1c2ccccc2C(=O)N1c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
The InChIKey is WUGGUBRANIEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N2O5S/c21-9-5-13-14-6-10(22)8-16(30(27,28)29)18(14)23-17(13)15(7-9)24-19(25)11-3-1-2-4-12(11)20(24)26/h1-8,23H,(H,27,28,29).
What are the key properties of 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid has a molecular weight of 461.28 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-(1,3-dioxoisoindol-2-yl)-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168518715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).