4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde

C22H22O3S — CID 143277732

IUPAC4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde
SMILESCOc1ccc(S(C)(c2ccc(C=O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H22O3S/c1-24-18-6-12-21(13-7-18)26(3,20-10-4-17(16-23)5-11-20)22-14-8-19(25-2)9-15-22/h4-16H,1-3H3
InChIKeyUBVQKPVPWXANTG-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.43
Rot. Bonds6

About 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde

4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde (PubChem CID 143277732) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde
PubChem CID143277732
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde
SMILESCOc1ccc(S(C)(c2ccc(C=O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H22O3S/c1-24-18-6-12-21(13-7-18)26(3,20-10-4-17(16-23)5-11-20)22-14-8-19(25-2)9-15-22/h4-16H,1-3H3
InChIKeyUBVQKPVPWXANTG-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
4-methoxybenzaldehyde;toluene
CID 174462701
fluorobenzene;4-methoxybenzaldehyde
CID 175119443
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
4-[(E)-2-(4-formylphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]benzaldehyde
CID 102406735
anisole;benzaldehyde;ethane;methoxymethane
CID 159133619
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde?
The IUPAC name of 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde (CID 143277732) is 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde.
What is the SMILES notation for 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde?
The canonical SMILES for 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde is COc1ccc(S(C)(c2ccc(C=O)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde?
The InChIKey is UBVQKPVPWXANTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-24-18-6-12-21(13-7-18)26(3,20-10-4-17(16-23)5-11-20)22-14-8-19(25-2)9-15-22/h4-16H,1-3H3.
What are the key properties of 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde?
4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde has a molecular weight of 366.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-methoxyphenyl)-methyl-λ4-sulfanyl]benzaldehyde is sourced from PubChem (CID 143277732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).