3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde

C15H14O3S — CID 167311899

IUPAC3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde
SMILESCc1cc(C=O)cc(-c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C15H14O3S/c1-11-7-12(10-16)9-13(8-11)14-5-3-4-6-15(14)19(2,17)18/h3-10H,1-2H3
InChIKeyUUVGWPYRKCTBFY-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.88
Rot. Bonds3

About 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde

3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde (PubChem CID 167311899) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde
PubChem CID167311899
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde
SMILESCc1cc(C=O)cc(-c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C15H14O3S/c1-11-7-12(10-16)9-13(8-11)14-5-3-4-6-15(14)19(2,17)18/h3-10H,1-2H3
InChIKeyUUVGWPYRKCTBFY-UHFFFAOYSA-N
XLogP2.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde?
The IUPAC name of 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde (CID 167311899) is 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde.
What is the SMILES notation for 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde?
The canonical SMILES for 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde is Cc1cc(C=O)cc(-c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde?
The InChIKey is UUVGWPYRKCTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-11-7-12(10-16)9-13(8-11)14-5-3-4-6-15(14)19(2,17)18/h3-10H,1-2H3.
What are the key properties of 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde?
3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde has a molecular weight of 274.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde is sourced from PubChem (CID 167311899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).