1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid

C10H7ClN2O4S — CID 133064315

IUPAC1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid
SMILESO=Cc1c(S(=O)(=O)O)ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2O4S/c11-7-1-3-8(4-2-7)13-6-12-10(9(13)5-14)18(15,16)17/h1-6H,(H,15,16,17)
InChIKeyATASMJFQRQWXNP-UHFFFAOYSA-N
MW286.70 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid

1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid (PubChem CID 133064315) has the molecular formula C10H7ClN2O4S and a molecular weight of 286.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid
PubChem CID133064315
Molecular FormulaC10H7ClN2O4S
Molecular Weight286.70 g/mol
Exact Mass285.98
IUPAC Name1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid
SMILESO=Cc1c(S(=O)(=O)O)ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2O4S/c11-7-1-3-8(4-2-7)13-6-12-10(9(13)5-14)18(15,16)17/h1-6H,(H,15,16,17)
InChIKeyATASMJFQRQWXNP-UHFFFAOYSA-N
XLogP1.58
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 51.58
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

1-(4-chlorophenyl)-2-methylsulfonylimidazole
CID 82132275
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
1-(4-chlorophenyl)-2-methylimidazole-4-carbaldehyde
CID 90415042
4-chlorobenzaldehyde
CID 7726
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
1-(4-chlorophenyl)imidazol-2-amine
CID 106558475
3-formylpyridine-2-sulfonic acid
CID 87563681
5-chloro-1-(4-chlorophenyl)-3-ethylpyrazole-4-carbaldehyde
CID 43145573
benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
1-(4-chlorophenyl)pyrazole-4,5-diamine;sulfuric acid
CID 69435361
1-(3-chloro-4-fluorophenyl)imidazole-2-carbaldehyde
CID 156500377

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid (CID 133064315) is 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid is O=Cc1c(S(=O)(=O)O)ncn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid?
The InChIKey is ATASMJFQRQWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4S/c11-7-1-3-8(4-2-7)13-6-12-10(9(13)5-14)18(15,16)17/h1-6H,(H,15,16,17).
What are the key properties of 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid?
1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid has a molecular weight of 286.70 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-formylimidazole-4-sulfonic acid is sourced from PubChem (CID 133064315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).