4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid

C17H14O5S — CID 154033633

IUPAC4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)C=CC(=O)O)cc2)cc1
InChIInChI=1S/C17H14O5S/c1-23(21,22)15-8-6-13(7-9-15)12-2-4-14(5-3-12)16(18)10-11-17(19)20/h2-11H,1H3,(H,19,20)
InChIKeyVSHOYLJPEZJZTM-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.58
Rot. Bonds5

About 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid

4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid (PubChem CID 154033633) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
PubChem CID154033633
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)C=CC(=O)O)cc2)cc1
InChIInChI=1S/C17H14O5S/c1-23(21,22)15-8-6-13(7-9-15)12-2-4-14(5-3-12)16(18)10-11-17(19)20/h2-11H,1H3,(H,19,20)
InChIKeyVSHOYLJPEZJZTM-UHFFFAOYSA-N
XLogP2.58
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 163631895
(E)-4-[4-[2-(methylamino)-2-oxoethyl]sulfonylphenyl]-4-oxobut-2-enoic acid
CID 94780257
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 6434531
(E)-4-[4-(3-hydroxypropylsulfamoyl)phenyl]-4-oxobut-2-enoic acid
CID 94780188
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid
CID 21437942
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
4-methylsulfonylbenzamide;hydrochloride
CID 71184405

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid (CID 154033633) is 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid is CS(=O)(=O)c1ccc(-c2ccc(C(=O)C=CC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
The InChIKey is VSHOYLJPEZJZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-23(21,22)15-8-6-13(7-9-15)12-2-4-14(5-3-12)16(18)10-11-17(19)20/h2-11H,1H3,(H,19,20).
What are the key properties of 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid has a molecular weight of 330.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 154033633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).