4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde

C12H16O3S — CID 117118459

IUPAC4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde
SMILESCC(C)(CS(C)(=O)=O)c1ccc(C=O)cc1
InChIInChI=1S/C12H16O3S/c1-12(2,9-16(3,14)15)11-6-4-10(8-13)5-7-11/h4-8H,9H2,1-3H3
InChIKeyNABUREASLGZTGN-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.82
Rot. Bonds4

About 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde

4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde (PubChem CID 117118459) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde
PubChem CID117118459
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde
SMILESCC(C)(CS(C)(=O)=O)c1ccc(C=O)cc1
InChIInChI=1S/C12H16O3S/c1-12(2,9-16(3,14)15)11-6-4-10(8-13)5-7-11/h4-8H,9H2,1-3H3
InChIKeyNABUREASLGZTGN-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde?
The IUPAC name of 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde (CID 117118459) is 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde?
The canonical SMILES for 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde is CC(C)(CS(C)(=O)=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde?
The InChIKey is NABUREASLGZTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,9-16(3,14)15)11-6-4-10(8-13)5-7-11/h4-8H,9H2,1-3H3.
What are the key properties of 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde?
4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde has a molecular weight of 240.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-methylsulfonylpropan-2-yl)benzaldehyde is sourced from PubChem (CID 117118459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).