bis(1H-imidazol-3-ium);sulfonatooxy sulfate

C6H10N4O8S2 — CID 87252549

IUPACbis(1H-imidazol-3-ium);sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/2C3H4N2.H2O8S2/c2*1-2-5-3-4-1;1-9(2,3)7-8-10(4,5)6/h2*1-3H,(H,4,5);(H,1,2,3)(H,4,5,6)
InChIKeyFJDJXWUZDHSLTJ-UHFFFAOYSA-N
MW330.30 g/mol
LogP-2.49
Rot. Bonds3

About bis(1H-imidazol-3-ium);sulfonatooxy sulfate

bis(1H-imidazol-3-ium);sulfonatooxy sulfate (PubChem CID 87252549) has the molecular formula C6H10N4O8S2 and a molecular weight of 330.30 g/mol. Its IUPAC name is bis(1H-imidazol-3-ium);sulfonatooxy sulfate.

Molecular Properties

Compound Namebis(1H-imidazol-3-ium);sulfonatooxy sulfate
PubChem CID87252549
Molecular FormulaC6H10N4O8S2
Molecular Weight330.30 g/mol
Exact Mass329.99
IUPAC Namebis(1H-imidazol-3-ium);sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1
InChIInChI=1S/2C3H4N2.H2O8S2/c2*1-2-5-3-4-1;1-9(2,3)7-8-10(4,5)6/h2*1-3H,(H,4,5);(H,1,2,3)(H,4,5,6)
InChIKeyFJDJXWUZDHSLTJ-UHFFFAOYSA-N
XLogP-2.49
TPSA192.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-3-ium);sulfonatooxy sulfate?
The IUPAC name of bis(1H-imidazol-3-ium);sulfonatooxy sulfate (CID 87252549) is bis(1H-imidazol-3-ium);sulfonatooxy sulfate.
What is the SMILES notation for bis(1H-imidazol-3-ium);sulfonatooxy sulfate?
The canonical SMILES for bis(1H-imidazol-3-ium);sulfonatooxy sulfate is O=S(=O)([O-])OOS(=O)(=O)[O-].c1c[nH+]c[nH]1.c1c[nH+]c[nH]1.
What is the InChIKey of bis(1H-imidazol-3-ium);sulfonatooxy sulfate?
The InChIKey is FJDJXWUZDHSLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4N2.H2O8S2/c2*1-2-5-3-4-1;1-9(2,3)7-8-10(4,5)6/h2*1-3H,(H,4,5);(H,1,2,3)(H,4,5,6).
What are the key properties of bis(1H-imidazol-3-ium);sulfonatooxy sulfate?
bis(1H-imidazol-3-ium);sulfonatooxy sulfate has a molecular weight of 330.30 g/mol, XLogP of -2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-3-ium);sulfonatooxy sulfate is sourced from PubChem (CID 87252549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).