3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal

C12H16O4S — CID 117394385

IUPAC3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
SMILESCOc1cc(CCC=O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H16O4S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h6-8H,4-5H2,1-3H3
InChIKeyHLLAYTLQKBMJKI-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.54
Rot. Bonds5

About 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal

3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal (PubChem CID 117394385) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
PubChem CID117394385
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
SMILESCOc1cc(CCC=O)c(S(C)(=O)=O)cc1C
InChIInChI=1S/C12H16O4S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h6-8H,4-5H2,1-3H3
InChIKeyHLLAYTLQKBMJKI-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117397136
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
N-[(5-methoxy-4-methyl-2-methylsulfonylphenyl)methyl]hydroxylamine
CID 117365232
3-(4-methyl-2-methylsulfonylphenyl)propanal
CID 117325699
3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
3-(3-chloro-2,5-dimethoxy-4-methylphenyl)propanal
CID 117358681
(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117391619
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
1-(5-methoxy-4-methyl-2-methylsulfonylphenyl)cyclobutan-1-amine
CID 117426783

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal?
The IUPAC name of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal (CID 117394385) is 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal.
What is the SMILES notation for 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal?
The canonical SMILES for 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal is COc1cc(CCC=O)c(S(C)(=O)=O)cc1C.
What is the InChIKey of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal?
The InChIKey is HLLAYTLQKBMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-7-12(17(3,14)15)10(5-4-6-13)8-11(9)16-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal?
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal has a molecular weight of 256.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal is sourced from PubChem (CID 117394385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).