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

C14H18N2O9S — CID 139071539

IUPAC1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate
SMILESO.O.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O6S.3H2O/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);3*1H2
InChIKeyXKXHGXWPZDZSTN-UHFFFAOYSA-N
MW390.37 g/mol
LogP-1.50
Rot. Bonds2

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

1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate (PubChem CID 139071539) has the molecular formula C14H18N2O9S and a molecular weight of 390.37 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate
PubChem CID139071539
Molecular FormulaC14H18N2O9S
Molecular Weight390.37 g/mol
Exact Mass390.07
IUPAC Name1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate
SMILESO.O.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.C7H6O6S.3H2O/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);3*1H2
InChIKeyXKXHGXWPZDZSTN-UHFFFAOYSA-N
XLogP-1.50
TPSA239.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 5-1.50
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;trihydrate?
The IUPAC name of 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate (CID 139071539) is 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate.
What is the SMILES notation for 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate?
The canonical SMILES for 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate is O.O.O.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;trihydrate?
The InChIKey is XKXHGXWPZDZSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H6O6S.3H2O/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);3*1H2.
What are the key properties of 1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate?
1H-benzimidazol-3-ium;3-carboxy-4-hydroxybenzenesulfonate;trihydrate has a molecular weight of 390.37 g/mol, XLogP of -1.50, 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;trihydrate is sourced from PubChem (CID 139071539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).