2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde

C11H16O3S — CID 137468836

IUPAC2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCC(C)S(=O)(=O)C1=CCC(CC=O)C=C1
InChIInChI=1S/C11H16O3S/c1-9(2)15(13,14)11-5-3-10(4-6-11)7-8-12/h3,5-6,8-10H,4,7H2,1-2H3
InChIKeyFQTZPBTUFAEZLM-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.86
Rot. Bonds4

About 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde

2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde (PubChem CID 137468836) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde
PubChem CID137468836
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCC(C)S(=O)(=O)C1=CCC(CC=O)C=C1
InChIInChI=1S/C11H16O3S/c1-9(2)15(13,14)11-5-3-10(4-6-11)7-8-12/h3,5-6,8-10H,4,7H2,1-2H3
InChIKeyFQTZPBTUFAEZLM-UHFFFAOYSA-N
XLogP1.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.86
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 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde (CID 137468836) is 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde is CC(C)S(=O)(=O)C1=CCC(CC=O)C=C1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The InChIKey is FQTZPBTUFAEZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-9(2)15(13,14)11-5-3-10(4-6-11)7-8-12/h3,5-6,8-10H,4,7H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde?
2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde has a molecular weight of 228.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylcyclohexa-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 137468836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).