4-(3-methylsulfonylphenyl)but-3-enal

C11H12O3S — CID 170482085

IUPAC4-(3-methylsulfonylphenyl)but-3-enal
SMILESCS(=O)(=O)c1cccc(C=CCC=O)c1
InChIInChI=1S/C11H12O3S/c1-15(13,14)11-7-4-6-10(9-11)5-2-3-8-12/h2,4-9H,3H2,1H3
InChIKeyPCIOWTBJDIWOBW-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.69
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)but-3-enal

4-(3-methylsulfonylphenyl)but-3-enal (PubChem CID 170482085) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)but-3-enal
PubChem CID170482085
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-(3-methylsulfonylphenyl)but-3-enal
SMILESCS(=O)(=O)c1cccc(C=CCC=O)c1
InChIInChI=1S/C11H12O3S/c1-15(13,14)11-7-4-6-10(9-11)5-2-3-8-12/h2,4-9H,3H2,1H3
InChIKeyPCIOWTBJDIWOBW-UHFFFAOYSA-N
XLogP1.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455384
4-(3-propan-2-ylsulfonylphenyl)but-3-enal
CID 170482671
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
CID 169465681
4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
4-(3-phenylphenyl)but-3-enal
CID 170482618
4-[3-(sulfanylmethyl)phenyl]but-3-enal
CID 170481387
N-[(E)-2-(3-methylsulfonylphenyl)ethenyl]sulfonylacetamide
CID 21406576
4-[3-(methylaminomethyl)phenyl]but-3-enal
CID 170481882
4-(3-propoxyphenyl)but-3-enal
CID 170482159
3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455982
ethyl (E)-2-methyl-3-(3-methylsulfonylphenyl)prop-2-enoate
CID 139784414

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)but-3-enal?
The IUPAC name of 4-(3-methylsulfonylphenyl)but-3-enal (CID 170482085) is 4-(3-methylsulfonylphenyl)but-3-enal.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)but-3-enal?
The canonical SMILES for 4-(3-methylsulfonylphenyl)but-3-enal is CS(=O)(=O)c1cccc(C=CCC=O)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)but-3-enal?
The InChIKey is PCIOWTBJDIWOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-15(13,14)11-7-4-6-10(9-11)5-2-3-8-12/h2,4-9H,3H2,1H3.
What are the key properties of 4-(3-methylsulfonylphenyl)but-3-enal?
4-(3-methylsulfonylphenyl)but-3-enal has a molecular weight of 224.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)but-3-enal is sourced from PubChem (CID 170482085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).