hydrogen sulfate;1H-imidazol-3-ium

C3H6N2O4S — CID 66728911

IUPAChydrogen sulfate;1H-imidazol-3-ium
SMILESO=S(=O)([O-])O.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.H2O4S/c1-2-5-3-4-1;1-5(2,3)4/h1-3H,(H,4,5);(H2,1,2,3,4)
InChIKeyGEMITLJMEMBDKW-UHFFFAOYSA-N
MW166.16 g/mol
LogP-1.17
Rot. Bonds

About hydrogen sulfate;1H-imidazol-3-ium

hydrogen sulfate;1H-imidazol-3-ium (PubChem CID 66728911) has the molecular formula C3H6N2O4S and a molecular weight of 166.16 g/mol. Its IUPAC name is hydrogen sulfate;1H-imidazol-3-ium.

Molecular Properties

Compound Namehydrogen sulfate;1H-imidazol-3-ium
PubChem CID66728911
Molecular FormulaC3H6N2O4S
Molecular Weight166.16 g/mol
Exact Mass166.00
IUPAC Namehydrogen sulfate;1H-imidazol-3-ium
SMILESO=S(=O)([O-])O.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.H2O4S/c1-2-5-3-4-1;1-5(2,3)4/h1-3H,(H,4,5);(H2,1,2,3,4)
InChIKeyGEMITLJMEMBDKW-UHFFFAOYSA-N
XLogP-1.17
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 hydrogen sulfate;1H-imidazol-3-ium?
The IUPAC name of hydrogen sulfate;1H-imidazol-3-ium (CID 66728911) is hydrogen sulfate;1H-imidazol-3-ium.
What is the SMILES notation for hydrogen sulfate;1H-imidazol-3-ium?
The canonical SMILES for hydrogen sulfate;1H-imidazol-3-ium is O=S(=O)([O-])O.c1c[nH+]c[nH]1.
What is the InChIKey of hydrogen sulfate;1H-imidazol-3-ium?
The InChIKey is GEMITLJMEMBDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.H2O4S/c1-2-5-3-4-1;1-5(2,3)4/h1-3H,(H,4,5);(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;1H-imidazol-3-ium?
hydrogen sulfate;1H-imidazol-3-ium has a molecular weight of 166.16 g/mol, XLogP of -1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1H-imidazol-3-ium is sourced from PubChem (CID 66728911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).