3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde

C22H20O5S — CID 176513470

IUPAC3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2cccc(S(C)(=O)=O)c2)c1OCc1ccccc1
InChIInChI=1S/C22H20O5S/c1-26-21-12-17(14-23)11-20(18-9-6-10-19(13-18)28(2,24)25)22(21)27-15-16-7-4-3-5-8-16/h3-14H,15H2,1-2H3
InChIKeyLPZOBYTYXVGKMK-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.16
Rot. Bonds7

About 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde

3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde (PubChem CID 176513470) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde
PubChem CID176513470
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2cccc(S(C)(=O)=O)c2)c1OCc1ccccc1
InChIInChI=1S/C22H20O5S/c1-26-21-12-17(14-23)11-20(18-9-6-10-19(13-18)28(2,24)25)22(21)27-15-16-7-4-3-5-8-16/h3-14H,15H2,1-2H3
InChIKeyLPZOBYTYXVGKMK-UHFFFAOYSA-N
XLogP4.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
CID 169408826
4-methoxy-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 172879583
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
CID 11781494
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
3,5-dimethoxy-4-(4-phenylmethoxyphenyl)benzaldehyde
CID 22670004
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
1-methoxy-3-phenyl-2-phenylmethoxybenzene
CID 11994921
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
5-methoxy-4-phenylmethoxynaphthalene-2-carbaldehyde
CID 46909849

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde?
The IUPAC name of 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde (CID 176513470) is 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde is COc1cc(C=O)cc(-c2cccc(S(C)(=O)=O)c2)c1OCc1ccccc1.
What is the InChIKey of 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde?
The InChIKey is LPZOBYTYXVGKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-26-21-12-17(14-23)11-20(18-9-6-10-19(13-18)28(2,24)25)22(21)27-15-16-7-4-3-5-8-16/h3-14H,15H2,1-2H3.
What are the key properties of 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde?
3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde has a molecular weight of 396.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 176513470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).