1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid

C15H13ClO4S — CID 58077556

IUPAC1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
SMILESO=C(CC(c1ccc(Cl)cc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H13ClO4S/c16-13-8-6-12(7-9-13)15(21(18,19)20)10-14(17)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,19,20)
InChIKeyRGVHRSJIJKUJMT-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid

1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid (PubChem CID 58077556) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
PubChem CID58077556
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid
SMILESO=C(CC(c1ccc(Cl)cc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C15H13ClO4S/c16-13-8-6-12(7-9-13)15(21(18,19)20)10-14(17)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,19,20)
InChIKeyRGVHRSJIJKUJMT-UHFFFAOYSA-N
XLogP3.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
CID 69294859
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
CID 54327915
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid (CID 58077556) is 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid is O=C(CC(c1ccc(Cl)cc1)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid?
The InChIKey is RGVHRSJIJKUJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S/c16-13-8-6-12(7-9-13)15(21(18,19)20)10-14(17)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid?
1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid has a molecular weight of 324.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-oxo-3-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 58077556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).