sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate

C7H12N2O5S — CID 174907943

IUPACsulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate
SMILESCC(C(=O)OS(=O)(=O)O)N1C=CN(C)C1
InChIInChI=1S/C7H12N2O5S/c1-6(7(10)14-15(11,12)13)9-4-3-8(2)5-9/h3-4,6H,5H2,1-2H3,(H,11,12,13)
InChIKeyGLDJHSBOEXYSIO-UHFFFAOYSA-N
MW236.25 g/mol
LogP-0.60
Rot. Bonds3

About sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate

sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate (PubChem CID 174907943) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate.

Molecular Properties

Compound Namesulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate
PubChem CID174907943
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Namesulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate
SMILESCC(C(=O)OS(=O)(=O)O)N1C=CN(C)C1
InChIInChI=1S/C7H12N2O5S/c1-6(7(10)14-15(11,12)13)9-4-3-8(2)5-9/h3-4,6H,5H2,1-2H3,(H,11,12,13)
InChIKeyGLDJHSBOEXYSIO-UHFFFAOYSA-N
XLogP-0.60
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate?
The IUPAC name of sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate (CID 174907943) is sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate.
What is the SMILES notation for sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate?
The canonical SMILES for sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate is CC(C(=O)OS(=O)(=O)O)N1C=CN(C)C1.
What is the InChIKey of sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate?
The InChIKey is GLDJHSBOEXYSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-6(7(10)14-15(11,12)13)9-4-3-8(2)5-9/h3-4,6H,5H2,1-2H3,(H,11,12,13).
What are the key properties of sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate?
sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate has a molecular weight of 236.25 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-(3-methyl-2H-imidazol-1-yl)propanoate is sourced from PubChem (CID 174907943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).