sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate

C7H9N2NaO5S2 — CID 23676756

IUPACsodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate
SMILESO.O.O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+]
InChIInChI=1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2/q;+1;;/p-1
InChIKeyOIYOMRFNKQEDEH-UHFFFAOYSA-M
MW288.28 g/mol
LogP-3.52
Rot. Bonds1

About sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate

sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate (PubChem CID 23676756) has the molecular formula C7H9N2NaO5S2 and a molecular weight of 288.28 g/mol. Its IUPAC name is sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate.

Molecular Properties

Compound Namesodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate
PubChem CID23676756
Molecular FormulaC7H9N2NaO5S2
Molecular Weight288.28 g/mol
Exact Mass287.99
IUPAC Namesodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate
SMILESO.O.O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+]
InChIInChI=1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2/q;+1;;/p-1
InChIKeyOIYOMRFNKQEDEH-UHFFFAOYSA-M
XLogP-3.52
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-3.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate?
The IUPAC name of sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate (CID 23676756) is sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate.
What is the SMILES notation for sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate?
The canonical SMILES for sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate is O.O.O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1.[Na+].
What is the InChIKey of sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate?
The InChIKey is OIYOMRFNKQEDEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3S2.Na.2H2O/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;;;/h1-3H,(H2,8,9,13)(H,10,11,12);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate?
sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate has a molecular weight of 288.28 g/mol, XLogP of -3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonate;dihydrate is sourced from PubChem (CID 23676756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).