sodium;2,3-dioxoindole-1-sulfonate;hydrate

C8H6NNaO6S — CID 131726548

IUPACsodium;2,3-dioxoindole-1-sulfonate;hydrate
SMILESO.O=C1C(=O)N(S(=O)(=O)[O-])c2ccccc21.[Na+]
InChIInChI=1S/C8H5NO5S.Na.H2O/c10-7-5-3-1-2-4-6(5)9(8(7)11)15(12,13)14;;/h1-4H,(H,12,13,14);;1H2/q;+1;/p-1
InChIKeyAHMJOKHWQVUYIY-UHFFFAOYSA-M
MW267.19 g/mol
LogP-4.14
Rot. Bonds1

About sodium;2,3-dioxoindole-1-sulfonate;hydrate

sodium;2,3-dioxoindole-1-sulfonate;hydrate (PubChem CID 131726548) has the molecular formula C8H6NNaO6S and a molecular weight of 267.19 g/mol. Its IUPAC name is sodium;2,3-dioxoindole-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;2,3-dioxoindole-1-sulfonate;hydrate
PubChem CID131726548
Molecular FormulaC8H6NNaO6S
Molecular Weight267.19 g/mol
Exact Mass266.98
IUPAC Namesodium;2,3-dioxoindole-1-sulfonate;hydrate
SMILESO.O=C1C(=O)N(S(=O)(=O)[O-])c2ccccc21.[Na+]
InChIInChI=1S/C8H5NO5S.Na.H2O/c10-7-5-3-1-2-4-6(5)9(8(7)11)15(12,13)14;;/h1-4H,(H,12,13,14);;1H2/q;+1;/p-1
InChIKeyAHMJOKHWQVUYIY-UHFFFAOYSA-M
XLogP-4.14
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 5-4.14
H-Bond Donors ≤ 50
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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Related Compounds

1-methylsulfonylindole-2,3-dione
CID 71140923
5,11-bis[(2-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
CID 1381888
(2,3-dioxoindole-1-carbonyl) 2,3-dioxoindole-1-carboxylate
CID 86623508
2-(2,3-dioxoindol-1-yl)acetonitrile
CID 19772327
5,11-bis[(4-fluoro-3-methylphenyl)sulfonyl]benzo[c][1,5]benzodiazocine-6,12-dione
CID 2353856
CID 67824005
CID 67824005
1-(4-bromophenyl)indole-2,3-dione
CID 53359241
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
sodium 3,4-dioxonaphthalen-1-olate
CID 23703978
2-(4-phenylphenyl)sulfonylisoindole-1,3-dione
CID 164613520
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
1-thiophen-3-ylindole-2,3-dione
CID 22022431

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dioxoindole-1-sulfonate;hydrate?
The IUPAC name of sodium;2,3-dioxoindole-1-sulfonate;hydrate (CID 131726548) is sodium;2,3-dioxoindole-1-sulfonate;hydrate.
What is the SMILES notation for sodium;2,3-dioxoindole-1-sulfonate;hydrate?
The canonical SMILES for sodium;2,3-dioxoindole-1-sulfonate;hydrate is O.O=C1C(=O)N(S(=O)(=O)[O-])c2ccccc21.[Na+].
What is the InChIKey of sodium;2,3-dioxoindole-1-sulfonate;hydrate?
The InChIKey is AHMJOKHWQVUYIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5NO5S.Na.H2O/c10-7-5-3-1-2-4-6(5)9(8(7)11)15(12,13)14;;/h1-4H,(H,12,13,14);;1H2/q;+1;/p-1.
What are the key properties of sodium;2,3-dioxoindole-1-sulfonate;hydrate?
sodium;2,3-dioxoindole-1-sulfonate;hydrate has a molecular weight of 267.19 g/mol, XLogP of -4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dioxoindole-1-sulfonate;hydrate is sourced from PubChem (CID 131726548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).