1-imidazol-1-yl-3-oxopropane-1-sulfonic acid

C6H8N2O4S — CID 174330526

IUPAC1-imidazol-1-yl-3-oxopropane-1-sulfonic acid
SMILESO=CCC(n1ccnc1)S(=O)(=O)O
InChIInChI=1S/C6H8N2O4S/c9-4-1-6(13(10,11)12)8-3-2-7-5-8/h2-6H,1H2,(H,10,11,12)
InChIKeyZHRQIWXBVMTTDU-UHFFFAOYSA-N
MW204.21 g/mol
LogP-0.14
Rot. Bonds4

About 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid

1-imidazol-1-yl-3-oxopropane-1-sulfonic acid (PubChem CID 174330526) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-imidazol-1-yl-3-oxopropane-1-sulfonic acid
PubChem CID174330526
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name1-imidazol-1-yl-3-oxopropane-1-sulfonic acid
SMILESO=CCC(n1ccnc1)S(=O)(=O)O
InChIInChI=1S/C6H8N2O4S/c9-4-1-6(13(10,11)12)8-3-2-7-5-8/h2-6H,1H2,(H,10,11,12)
InChIKeyZHRQIWXBVMTTDU-UHFFFAOYSA-N
XLogP-0.14
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-3-imidazol-1-ylpropanal
CID 87515481
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3-imidazol-1-yl-2-methylidenehex-5-enoic acid
CID 122604042
1-imidazol-1-ylethanol
CID 18366448
carbonic acid;1-propan-2-ylimidazole
CID 175084414
formic acid;1-octan-2-ylimidazole
CID 175596795
1-(1-propoxyethyl)imidazole
CID 174521679
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
1-(dibromomethyl)imidazole
CID 175175892
2-imidazol-1-ylpropanoic acid
CID 16788764
3-imidazol-1-yl-2-methylbutan-1-ol
CID 175456852
imidazol-1-amine;sulfuric acid
CID 69374932

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid?
The IUPAC name of 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid (CID 174330526) is 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid is O=CCC(n1ccnc1)S(=O)(=O)O.
What is the InChIKey of 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid?
The InChIKey is ZHRQIWXBVMTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c9-4-1-6(13(10,11)12)8-3-2-7-5-8/h2-6H,1H2,(H,10,11,12).
What are the key properties of 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid?
1-imidazol-1-yl-3-oxopropane-1-sulfonic acid has a molecular weight of 204.21 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 174330526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).