sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate

C7H5N2NaO3S2 — CID 101243428

IUPACsodium 6-sulfanyl-1H-benzimidazole-2-sulfonate
SMILESO=S(=O)([O-])c1nc2ccc(S)cc2[nH]1.[Na+]
InChIInChI=1S/C7H6N2O3S2.Na/c10-14(11,12)7-8-5-2-1-4(13)3-6(5)9-7;/h1-3,13H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyMLPJHVOJXNLUER-UHFFFAOYSA-M
MW252.25 g/mol
LogP-2.24
Rot. Bonds1

About sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate

sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate (PubChem CID 101243428) has the molecular formula C7H5N2NaO3S2 and a molecular weight of 252.25 g/mol. Its IUPAC name is sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate.

Molecular Properties

Compound Namesodium 6-sulfanyl-1H-benzimidazole-2-sulfonate
PubChem CID101243428
Molecular FormulaC7H5N2NaO3S2
Molecular Weight252.25 g/mol
Exact Mass251.96
IUPAC Namesodium 6-sulfanyl-1H-benzimidazole-2-sulfonate
SMILESO=S(=O)([O-])c1nc2ccc(S)cc2[nH]1.[Na+]
InChIInChI=1S/C7H6N2O3S2.Na/c10-14(11,12)7-8-5-2-1-4(13)3-6(5)9-7;/h1-3,13H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyMLPJHVOJXNLUER-UHFFFAOYSA-M
XLogP-2.24
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate?
The IUPAC name of sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate (CID 101243428) is sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate.
What is the SMILES notation for sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate?
The canonical SMILES for sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate is O=S(=O)([O-])c1nc2ccc(S)cc2[nH]1.[Na+].
What is the InChIKey of sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate?
The InChIKey is MLPJHVOJXNLUER-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3S2.Na/c10-14(11,12)7-8-5-2-1-4(13)3-6(5)9-7;/h1-3,13H,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate?
sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate has a molecular weight of 252.25 g/mol, XLogP of -2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-sulfanyl-1H-benzimidazole-2-sulfonate is sourced from PubChem (CID 101243428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).