3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid

C18H16N2O4S — CID 149457526

IUPAC3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid
SMILESO=C(Cc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C18H16N2O4S/c21-17(18(25(22,23)24)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)20-11-10-19-13-20/h1-11,13,18H,12H2,(H,22,23,24)
InChIKeyYYWBHWPLURJBOT-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.61
Rot. Bonds6

About 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid

3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid (PubChem CID 149457526) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid
PubChem CID149457526
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid
SMILESO=C(Cc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C18H16N2O4S/c21-17(18(25(22,23)24)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)20-11-10-19-13-20/h1-11,13,18H,12H2,(H,22,23,24)
InChIKeyYYWBHWPLURJBOT-UHFFFAOYSA-N
XLogP2.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
2-oxo-3-[4-[[2-oxo-3-(4-phenylphenyl)propanoyl]amino]phenyl]-1-phenylpropane-1-sulfonic acid
CID 153093510
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
2-hydroxy-2-(4-imidazol-1-ylphenyl)acetic acid
CID 117310612
2-(4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)acetamide
CID 78845003
(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
CID 66512415
1-[4-[imidazol-1-yl(phenyl)methyl]phenyl]imidazole
CID 14594096
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
N-(4-imidazol-1-ylphenyl)-2-(4-methylphenyl)acetamide
CID 37194021
N-[3-(hydroxymethyl)cyclobutyl]-2-(4-imidazol-1-ylphenyl)acetamide
CID 136587080
2-[2-(4-chlorophenyl)ethylamino]-N-(4-imidazol-1-ylphenyl)-2-phenylacetamide
CID 175628645
N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229289

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid?
The IUPAC name of 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid (CID 149457526) is 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid?
The canonical SMILES for 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid is O=C(Cc1ccc(-n2ccnc2)cc1)C(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid?
The InChIKey is YYWBHWPLURJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-17(18(25(22,23)24)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)20-11-10-19-13-20/h1-11,13,18H,12H2,(H,22,23,24).
What are the key properties of 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid?
3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid has a molecular weight of 356.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylphenyl)-2-oxo-1-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 149457526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).