sodium 2,3-dioxo-1H-indole-5-sulfonate

C8H4NNaO5S — CID 3657942

IUPACsodium 2,3-dioxo-1H-indole-5-sulfonate
SMILESO=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=O.[Na+]
InChIInChI=1S/C8H5NO5S.Na/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;/h1-3H,(H,9,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyVARHTEOJTOSPMY-UHFFFAOYSA-M
MW249.18 g/mol
LogP-3.27
Rot. Bonds1

About sodium 2,3-dioxo-1H-indole-5-sulfonate

sodium 2,3-dioxo-1H-indole-5-sulfonate (PubChem CID 3657942) has the molecular formula C8H4NNaO5S and a molecular weight of 249.18 g/mol. Its IUPAC name is sodium 2,3-dioxo-1H-indole-5-sulfonate.

Molecular Properties

Compound Namesodium 2,3-dioxo-1H-indole-5-sulfonate
PubChem CID3657942
Molecular FormulaC8H4NNaO5S
Molecular Weight249.18 g/mol
Exact Mass248.97
IUPAC Namesodium 2,3-dioxo-1H-indole-5-sulfonate
SMILESO=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=O.[Na+]
InChIInChI=1S/C8H5NO5S.Na/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;/h1-3H,(H,9,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyVARHTEOJTOSPMY-UHFFFAOYSA-M
XLogP-3.27
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dioxo-1H-indole-5-sulfonate?
The IUPAC name of sodium 2,3-dioxo-1H-indole-5-sulfonate (CID 3657942) is sodium 2,3-dioxo-1H-indole-5-sulfonate.
What is the SMILES notation for sodium 2,3-dioxo-1H-indole-5-sulfonate?
The canonical SMILES for sodium 2,3-dioxo-1H-indole-5-sulfonate is O=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=O.[Na+].
What is the InChIKey of sodium 2,3-dioxo-1H-indole-5-sulfonate?
The InChIKey is VARHTEOJTOSPMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5NO5S.Na/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;/h1-3H,(H,9,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2,3-dioxo-1H-indole-5-sulfonate?
sodium 2,3-dioxo-1H-indole-5-sulfonate has a molecular weight of 249.18 g/mol, XLogP of -3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dioxo-1H-indole-5-sulfonate is sourced from PubChem (CID 3657942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).