3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid

C24H14O12S — CID 163236637

IUPAC3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)CC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C24H14O12S/c25-15(7-17(27)28)19-21(31)11-3-1-9(5-13(11)23(19)33)37(35,36)10-2-4-12-14(6-10)24(34)20(22(12)32)16(26)8-18(29)30/h1-6,19-20H,7-8H2,(H,27,28)(H,29,30)
InChIKeyZIGASAOKLNPAHR-UHFFFAOYSA-N
MW526.43 g/mol
LogP0.60
Rot. Bonds8

About 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid

3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid (PubChem CID 163236637) has the molecular formula C24H14O12S and a molecular weight of 526.43 g/mol. Its IUPAC name is 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid
PubChem CID163236637
Molecular FormulaC24H14O12S
Molecular Weight526.43 g/mol
Exact Mass526.02
IUPAC Name3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)CC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C24H14O12S/c25-15(7-17(27)28)19-21(31)11-3-1-9(5-13(11)23(19)33)37(35,36)10-2-4-12-14(6-10)24(34)20(22(12)32)16(26)8-18(29)30/h1-6,19-20H,7-8H2,(H,27,28)(H,29,30)
InChIKeyZIGASAOKLNPAHR-UHFFFAOYSA-N
XLogP0.60
TPSA211.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid (CID 163236637) is 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid is O=C(O)CC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)CC(=O)O)C4=O)cc2C1=O.
What is the InChIKey of 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid?
The InChIKey is ZIGASAOKLNPAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O12S/c25-15(7-17(27)28)19-21(31)11-3-1-9(5-13(11)23(19)33)37(35,36)10-2-4-12-14(6-10)24(34)20(22(12)32)16(26)8-18(29)30/h1-6,19-20H,7-8H2,(H,27,28)(H,29,30).
What are the key properties of 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid?
3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid has a molecular weight of 526.43 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 163236637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).