2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde

C14H12O3S2 — CID 63803584

IUPAC2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C14H12O3S2/c1-19(16,17)13-8-6-12(7-9-13)18-14-5-3-2-4-11(14)10-15/h2-10H,1H3
InChIKeyMFTWYVNGINWDTG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde

2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde (PubChem CID 63803584) has the molecular formula C14H12O3S2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
PubChem CID63803584
Molecular FormulaC14H12O3S2
Molecular Weight292.38 g/mol
Exact Mass292.02
IUPAC Name2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(Sc2ccccc2C=O)cc1
InChIInChI=1S/C14H12O3S2/c1-19(16,17)13-8-6-12(7-9-13)18-14-5-3-2-4-11(14)10-15/h2-10H,1H3
InChIKeyMFTWYVNGINWDTG-UHFFFAOYSA-N
XLogP3.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde (CID 63803584) is 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde is CS(=O)(=O)c1ccc(Sc2ccccc2C=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde?
The InChIKey is MFTWYVNGINWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S2/c1-19(16,17)13-8-6-12(7-9-13)18-14-5-3-2-4-11(14)10-15/h2-10H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde?
2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde has a molecular weight of 292.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 63803584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).