4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde

C14H20O4S — CID 65092860

IUPAC4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
SMILESCCS(=O)(=O)CCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C14H20O4S/c1-4-19(16,17)7-5-6-18-14-11(2)8-13(10-15)9-12(14)3/h8-10H,4-7H2,1-3H3
InChIKeyRBTPYJWYLVKPGO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.32
Rot. Bonds7

About 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde

4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde (PubChem CID 65092860) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
PubChem CID65092860
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
SMILESCCS(=O)(=O)CCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C14H20O4S/c1-4-19(16,17)7-5-6-18-14-11(2)8-13(10-15)9-12(14)3/h8-10H,4-7H2,1-3H3
InChIKeyRBTPYJWYLVKPGO-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde (CID 65092860) is 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde is CCS(=O)(=O)CCCOc1c(C)cc(C=O)cc1C.
What is the InChIKey of 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde?
The InChIKey is RBTPYJWYLVKPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-19(16,17)7-5-6-18-14-11(2)8-13(10-15)9-12(14)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde?
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde has a molecular weight of 284.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 65092860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).