3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde

C21H26O4S — CID 59342563

IUPAC3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde
SMILESCCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(C=O)c1
InChIInChI=1S/C21H26O4S/c1-4-17-13-20(25-10-7-11-26(3,23)24)14-18(5-2)21(17)19-9-6-8-16(12-19)15-22/h6,8-9,12-15H,4-5,7,10-11H2,1-3H3
InChIKeyFDDAIIMRDNRCME-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.10
Rot. Bonds9

About 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde

3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde (PubChem CID 59342563) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde
PubChem CID59342563
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde
SMILESCCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(C=O)c1
InChIInChI=1S/C21H26O4S/c1-4-17-13-20(25-10-7-11-26(3,23)24)14-18(5-2)21(17)19-9-6-8-16(12-19)15-22/h6,8-9,12-15H,4-5,7,10-11H2,1-3H3
InChIKeyFDDAIIMRDNRCME-UHFFFAOYSA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde?
The IUPAC name of 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde (CID 59342563) is 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde.
What is the SMILES notation for 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde?
The canonical SMILES for 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde is CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(C=O)c1.
What is the InChIKey of 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde?
The InChIKey is FDDAIIMRDNRCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-4-17-13-20(25-10-7-11-26(3,23)24)14-18(5-2)21(17)19-9-6-8-16(12-19)15-22/h6,8-9,12-15H,4-5,7,10-11H2,1-3H3.
What are the key properties of 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde?
3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde has a molecular weight of 374.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde is sourced from PubChem (CID 59342563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).