4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde

C13H18O4S — CID 43807824

IUPAC4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
SMILESCCS(=O)(=O)CCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C13H18O4S/c1-4-18(15,16)6-5-17-13-10(2)7-12(9-14)8-11(13)3/h7-9H,4-6H2,1-3H3
InChIKeyGDWWCGHUYAQMQI-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.93
Rot. Bonds6

About 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde

4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde (PubChem CID 43807824) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
PubChem CID43807824
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
SMILESCCS(=O)(=O)CCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C13H18O4S/c1-4-18(15,16)6-5-17-13-10(2)7-12(9-14)8-11(13)3/h7-9H,4-6H2,1-3H3
InChIKeyGDWWCGHUYAQMQI-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.93
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

4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3,5-dimethyl-4-(2-propoxyethoxy)benzaldehyde
CID 106453020
4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethylbenzaldehyde
CID 61071247
N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106721959
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
CID 106721606
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde (CID 43807824) is 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde is CCS(=O)(=O)CCOc1c(C)cc(C=O)cc1C.
What is the InChIKey of 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde?
The InChIKey is GDWWCGHUYAQMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-18(15,16)6-5-17-13-10(2)7-12(9-14)8-11(13)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde?
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde has a molecular weight of 270.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 43807824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).