1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate

C14H12N2O6S — CID 139197035

IUPAC1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O6S/c1-2-4-7-6(3-1)8-5-9-7;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-5H,(H,8,9);1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyQOCZBEMZBMZKIJ-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.98
Rot. Bonds2

About 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate

1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate (PubChem CID 139197035) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate
PubChem CID139197035
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O6S/c1-2-4-7-6(3-1)8-5-9-7;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-5H,(H,8,9);1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyQOCZBEMZBMZKIJ-UHFFFAOYSA-N
XLogP0.98
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate?
The IUPAC name of 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate (CID 139197035) is 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate.
What is the SMILES notation for 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate?
The canonical SMILES for 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate?
The InChIKey is QOCZBEMZBMZKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H6O6S/c1-2-4-7-6(3-1)8-5-9-7;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-5H,(H,8,9);1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate?
1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate has a molecular weight of 336.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate is sourced from PubChem (CID 139197035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).