sodium 6-sulfo-1H-benzimidazole-4-sulfonate

C7H5N2NaO6S2 — CID 141120653

IUPACsodium 6-sulfo-1H-benzimidazole-4-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)cc2[nH]cnc12.[Na+]
InChIInChI=1S/C7H6N2O6S2.Na/c10-16(11,12)4-1-5-7(9-3-8-5)6(2-4)17(13,14)15;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyITAVXILXRKHUMW-UHFFFAOYSA-M
MW300.25 g/mol
LogP-3.28
Rot. Bonds2

About sodium 6-sulfo-1H-benzimidazole-4-sulfonate

sodium 6-sulfo-1H-benzimidazole-4-sulfonate (PubChem CID 141120653) has the molecular formula C7H5N2NaO6S2 and a molecular weight of 300.25 g/mol. Its IUPAC name is sodium 6-sulfo-1H-benzimidazole-4-sulfonate.

Molecular Properties

Compound Namesodium 6-sulfo-1H-benzimidazole-4-sulfonate
PubChem CID141120653
Molecular FormulaC7H5N2NaO6S2
Molecular Weight300.25 g/mol
Exact Mass299.95
IUPAC Namesodium 6-sulfo-1H-benzimidazole-4-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)cc2[nH]cnc12.[Na+]
InChIInChI=1S/C7H6N2O6S2.Na/c10-16(11,12)4-1-5-7(9-3-8-5)6(2-4)17(13,14)15;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyITAVXILXRKHUMW-UHFFFAOYSA-M
XLogP-3.28
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 5-3.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-3H-benzimidazole-5-sulfonic acid
CID 119093071
disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
CID 146157689
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
sodium;1H-benzimidazole-4-sulfonic acid;hydride
CID 173431906
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate
CID 141179576
7-methylsulfanyl-3H-benzimidazole-5-sulfonyl chloride
CID 131440409
6-(trifluoromethylsulfanyl)-1H-benzimidazole-4-sulfonyl chloride
CID 131293406
CID 6451277
CID 6451277
6-amino-1H-benzimidazole-4-carboxamide
CID 121232289
6-iodo-1H-benzimidazole-4-carboxylic acid
CID 131078743
amino 3H-benzimidazole-5-sulfonate
CID 57129072

Frequently Asked Questions

What is the IUPAC name of sodium 6-sulfo-1H-benzimidazole-4-sulfonate?
The IUPAC name of sodium 6-sulfo-1H-benzimidazole-4-sulfonate (CID 141120653) is sodium 6-sulfo-1H-benzimidazole-4-sulfonate.
What is the SMILES notation for sodium 6-sulfo-1H-benzimidazole-4-sulfonate?
The canonical SMILES for sodium 6-sulfo-1H-benzimidazole-4-sulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2[nH]cnc12.[Na+].
What is the InChIKey of sodium 6-sulfo-1H-benzimidazole-4-sulfonate?
The InChIKey is ITAVXILXRKHUMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O6S2.Na/c10-16(11,12)4-1-5-7(9-3-8-5)6(2-4)17(13,14)15;/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 6-sulfo-1H-benzimidazole-4-sulfonate?
sodium 6-sulfo-1H-benzimidazole-4-sulfonate has a molecular weight of 300.25 g/mol, XLogP of -3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-sulfo-1H-benzimidazole-4-sulfonate is sourced from PubChem (CID 141120653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).