disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate

C16H8N2Na2O8S2 — CID 2723854

IUPACdisodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]
InChIInChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyJFVXEJADITYJHK-UHFFFAOYSA-L
MW466.36 g/mol
LogP-4.99
Rot. Bonds3

About disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate

disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate (PubChem CID 2723854) has the molecular formula C16H8N2Na2O8S2 and a molecular weight of 466.36 g/mol. Its IUPAC name is disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate.

Molecular Properties

Compound Namedisodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
PubChem CID2723854
Molecular FormulaC16H8N2Na2O8S2
Molecular Weight466.36 g/mol
Exact Mass465.95
IUPAC Namedisodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate
SMILESO=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]
InChIInChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyJFVXEJADITYJHK-UHFFFAOYSA-L
XLogP-4.99
TPSA179.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 5-4.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
The IUPAC name of disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate (CID 2723854) is disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate.
What is the SMILES notation for disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
The canonical SMILES for disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate is O=C1C(c2[nH]c3ccc(S(=O)(=O)[O-])cc3c2O)=Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].
What is the InChIKey of disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
The InChIKey is JFVXEJADITYJHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate?
disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate has a molecular weight of 466.36 g/mol, XLogP of -4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-hydroxy-5-sulfonato-1H-indol-2-yl)-3-oxoindole-5-sulfonate is sourced from PubChem (CID 2723854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).