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

C17H14O5S — CID 163631895

IUPAC4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C(=O)C=CC(=O)O)cc1
InChIInChI=1S/C17H14O5S/c1-23(21,22)16-5-3-2-4-14(16)12-6-8-13(9-7-12)15(18)10-11-17(19)20/h2-11H,1H3,(H,19,20)
InChIKeyHWVGDTJBHPHIAU-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.58
Rot. Bonds5

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

4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid (PubChem CID 163631895) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
PubChem CID163631895
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C(=O)C=CC(=O)O)cc1
InChIInChI=1S/C17H14O5S/c1-23(21,22)16-5-3-2-4-14(16)12-6-8-13(9-7-12)15(18)10-11-17(19)20/h2-11H,1H3,(H,19,20)
InChIKeyHWVGDTJBHPHIAU-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-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 154033633
(E)-4-[4-(2-fluorophenyl)phenyl]-4-oxobut-2-enoic acid
CID 21437942
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
[4-(2-methylsulfonylphenyl)phenyl]methanamine
CID 15551924
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
CID 175686540
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
(Z)-3-[hydroxy(methyl)amino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 10060825
imino-methyl-oxo-(2-phenylphenyl)-λ6-sulfane
CID 162404688
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
N-[[(1R,3S)-3-(ethylcarbamoyl)cyclopentyl]methyl]-4-(2-methylsulfonylphenyl)benzamide
CID 75203254

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid (CID 163631895) is 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid is CS(=O)(=O)c1ccccc1-c1ccc(C(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
The InChIKey is HWVGDTJBHPHIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-23(21,22)16-5-3-2-4-14(16)12-6-8-13(9-7-12)15(18)10-11-17(19)20/h2-11H,1H3,(H,19,20).
What are the key properties of 4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid?
4-[4-(2-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-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 163631895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).