acetyl sulfate;1-ethyl-3-methylimidazol-3-ium

C8H14N2O5S — CID 139449923

IUPACacetyl sulfate;1-ethyl-3-methylimidazol-3-ium
SMILESCC(=O)OS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C2H4O5S/c1-3-8-5-4-7(2)6-8;1-2(3)7-8(4,5)6/h4-6H,3H2,1-2H3;1H3,(H,4,5,6)/q+1;/p-1
InChIKeyORFGGWIWCARKIV-UHFFFAOYSA-M
MW250.28 g/mol
LogP-0.66
Rot. Bonds2

About acetyl sulfate;1-ethyl-3-methylimidazol-3-ium

acetyl sulfate;1-ethyl-3-methylimidazol-3-ium (PubChem CID 139449923) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is acetyl sulfate;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Nameacetyl sulfate;1-ethyl-3-methylimidazol-3-ium
PubChem CID139449923
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Nameacetyl sulfate;1-ethyl-3-methylimidazol-3-ium
SMILESCC(=O)OS(=O)(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C2H4O5S/c1-3-8-5-4-7(2)6-8;1-2(3)7-8(4,5)6/h4-6H,3H2,1-2H3;1H3,(H,4,5,6)/q+1;/p-1
InChIKeyORFGGWIWCARKIV-UHFFFAOYSA-M
XLogP-0.66
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze acetyl sulfate;1-ethyl-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817

Frequently Asked Questions

What is the IUPAC name of acetyl sulfate;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of acetyl sulfate;1-ethyl-3-methylimidazol-3-ium (CID 139449923) is acetyl sulfate;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for acetyl sulfate;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for acetyl sulfate;1-ethyl-3-methylimidazol-3-ium is CC(=O)OS(=O)(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of acetyl sulfate;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is ORFGGWIWCARKIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C2H4O5S/c1-3-8-5-4-7(2)6-8;1-2(3)7-8(4,5)6/h4-6H,3H2,1-2H3;1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of acetyl sulfate;1-ethyl-3-methylimidazol-3-ium?
acetyl sulfate;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 250.28 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl sulfate;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 139449923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).