3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal

C12H16O3S — CID 117353709

IUPAC3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
SMILESCc1cc(CCC=O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H16O3S/c1-9-7-11(5-4-6-13)12(8-10(9)2)16(3,14)15/h6-8H,4-5H2,1-3H3
InChIKeyRMQLHUPMPXGZRJ-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.84
Rot. Bonds4

About 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal

3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal (PubChem CID 117353709) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
PubChem CID117353709
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
SMILESCc1cc(CCC=O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H16O3S/c1-9-7-11(5-4-6-13)12(8-10(9)2)16(3,14)15/h6-8H,4-5H2,1-3H3
InChIKeyRMQLHUPMPXGZRJ-UHFFFAOYSA-N
XLogP1.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.84
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-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
3-(4-methyl-2-methylsulfonylphenyl)propanal
CID 117325699
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
3-(2-hydroxy-4,5-dimethylphenyl)propanal
CID 117277791
4-hex-3-enyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 54552739
4-[(E)-hex-3-enyl]-2-methyl-5-methylsulfonylbenzoyl chloride
CID 19688260
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
1-chloro-4,5-dimethyl-2-methylsulfonylbenzene
CID 22101507
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal?
The IUPAC name of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal (CID 117353709) is 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal.
What is the SMILES notation for 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal?
The canonical SMILES for 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal is Cc1cc(CCC=O)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal?
The InChIKey is RMQLHUPMPXGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-7-11(5-4-6-13)12(8-10(9)2)16(3,14)15/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal?
3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal has a molecular weight of 240.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal is sourced from PubChem (CID 117353709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).