2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)

C20H18N4O4S2 — CID 139060745

IUPAC2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)
SMILESO=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/C14H10O4S2.2C3H4N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;2*1-2-5-3-4-1/h1-8H,(H,15,16)(H,17,18);2*1-3H,(H,4,5)
InChIKeySHXLLQMZEYRIQO-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.87
Rot. Bonds5

About 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)

2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium) (PubChem CID 139060745) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium).

Molecular Properties

Compound Name2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)
PubChem CID139060745
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)
SMILESO=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/C14H10O4S2.2C3H4N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;2*1-2-5-3-4-1/h1-8H,(H,15,16)(H,17,18);2*1-3H,(H,4,5)
InChIKeySHXLLQMZEYRIQO-UHFFFAOYSA-N
XLogP0.87
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)?
The IUPAC name of 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium) (CID 139060745) is 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium).
What is the SMILES notation for 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)?
The canonical SMILES for 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium) is O=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1.
What is the InChIKey of 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)?
The InChIKey is SHXLLQMZEYRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2.2C3H4N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;2*1-2-5-3-4-1/h1-8H,(H,15,16)(H,17,18);2*1-3H,(H,4,5).
What are the key properties of 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium)?
2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium) has a molecular weight of 442.52 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxylatophenyl)disulfanyl]benzoate;bis(1H-imidazol-3-ium) is sourced from PubChem (CID 139060745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).