4-(3-propan-2-ylsulfonylphenyl)but-3-enal

C13H16O3S — CID 170482671

IUPAC4-(3-propan-2-ylsulfonylphenyl)but-3-enal
SMILESCC(C)S(=O)(=O)c1cccc(C=CCC=O)c1
InChIInChI=1S/C13H16O3S/c1-11(2)17(15,16)13-8-5-7-12(10-13)6-3-4-9-14/h3,5-11H,4H2,1-2H3
InChIKeyMYSPZXDLZYJENE-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.47
Rot. Bonds5

About 4-(3-propan-2-ylsulfonylphenyl)but-3-enal

4-(3-propan-2-ylsulfonylphenyl)but-3-enal (PubChem CID 170482671) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(3-propan-2-ylsulfonylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-propan-2-ylsulfonylphenyl)but-3-enal
PubChem CID170482671
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name4-(3-propan-2-ylsulfonylphenyl)but-3-enal
SMILESCC(C)S(=O)(=O)c1cccc(C=CCC=O)c1
InChIInChI=1S/C13H16O3S/c1-11(2)17(15,16)13-8-5-7-12(10-13)6-3-4-9-14/h3,5-11H,4H2,1-2H3
InChIKeyMYSPZXDLZYJENE-UHFFFAOYSA-N
XLogP2.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-propan-2-ylsulfonylphenyl)but-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455982
4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
4-(3-propan-2-ylsulfonylphenyl)but-3-enamide
CID 170798733
4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
CID 169472440
4-(3-phenylphenyl)but-3-enal
CID 170482618
3-propan-2-ylsulfonylphenol
CID 23588863
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
3-(3-methylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455384
4-[3-(sulfanylmethyl)phenyl]but-3-enal
CID 170481387

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)but-3-enal?
The IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)but-3-enal (CID 170482671) is 4-(3-propan-2-ylsulfonylphenyl)but-3-enal.
What is the SMILES notation for 4-(3-propan-2-ylsulfonylphenyl)but-3-enal?
The canonical SMILES for 4-(3-propan-2-ylsulfonylphenyl)but-3-enal is CC(C)S(=O)(=O)c1cccc(C=CCC=O)c1.
What is the InChIKey of 4-(3-propan-2-ylsulfonylphenyl)but-3-enal?
The InChIKey is MYSPZXDLZYJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-11(2)17(15,16)13-8-5-7-12(10-13)6-3-4-9-14/h3,5-11H,4H2,1-2H3.
What are the key properties of 4-(3-propan-2-ylsulfonylphenyl)but-3-enal?
4-(3-propan-2-ylsulfonylphenyl)but-3-enal has a molecular weight of 252.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylsulfonylphenyl)but-3-enal is sourced from PubChem (CID 170482671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).