4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde

C17H18O5S — CID 86235358

IUPAC4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
SMILESCOCOc1ccc(C=O)cc1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18O5S/c1-21-12-22-17-8-5-14(11-18)10-15(17)9-13-3-6-16(7-4-13)23(2,19)20/h3-8,10-11H,9,12H2,1-2H3
InChIKeyJFNPATMYHGBSKH-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.48
Rot. Bonds7

About 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde

4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde (PubChem CID 86235358) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
PubChem CID86235358
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
SMILESCOCOc1ccc(C=O)cc1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18O5S/c1-21-12-22-17-8-5-14(11-18)10-15(17)9-13-3-6-16(7-4-13)23(2,19)20/h3-8,10-11H,9,12H2,1-2H3
InChIKeyJFNPATMYHGBSKH-UHFFFAOYSA-N
XLogP2.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxyphenyl)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235410
4-(methoxymethoxy)-3-[(4-methylsulfanylphenyl)methyl]benzaldehyde
CID 86235418
4-(methoxymethoxy)-3-[(4-phenoxyphenyl)methyl]benzaldehyde
CID 86235408
3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde
CID 87448764
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
4-(methoxymethoxy)-3-(3-methylbut-2-enyl)benzaldehyde
CID 14559752
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
CID 87449590
4-fluoro-3-(methoxymethoxy)benzaldehyde
CID 23143885
3-benzyl-4-prop-2-enoxybenzaldehyde
CID 130337135
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
2-ethyl-6-(methoxymethoxy)benzaldehyde
CID 59509177

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde?
The IUPAC name of 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde (CID 86235358) is 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde.
What is the SMILES notation for 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde?
The canonical SMILES for 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde is COCOc1ccc(C=O)cc1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde?
The InChIKey is JFNPATMYHGBSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-21-12-22-17-8-5-14(11-18)10-15(17)9-13-3-6-16(7-4-13)23(2,19)20/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde?
4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde has a molecular weight of 334.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde is sourced from PubChem (CID 86235358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).