5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde

C28H22O4S — CID 87779883

IUPAC5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde
SMILESO=Cc1cc(Sc2ccc(OCc3ccccc3)c(C=O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C28H22O4S/c29-17-23-15-25(11-13-27(23)31-19-21-7-3-1-4-8-21)33-26-12-14-28(24(16-26)18-30)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyBHWYCDLMGVQUCN-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.62
Rot. Bonds10

About 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde

5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde (PubChem CID 87779883) has the molecular formula C28H22O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde
PubChem CID87779883
Molecular FormulaC28H22O4S
Molecular Weight454.55 g/mol
Exact Mass454.12
IUPAC Name5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde
SMILESO=Cc1cc(Sc2ccc(OCc3ccccc3)c(C=O)c2)ccc1OCc1ccccc1
InChIInChI=1S/C28H22O4S/c29-17-23-15-25(11-13-27(23)31-19-21-7-3-1-4-8-21)33-26-12-14-28(24(16-26)18-30)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyBHWYCDLMGVQUCN-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde?
The IUPAC name of 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde (CID 87779883) is 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde.
What is the SMILES notation for 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde?
The canonical SMILES for 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde is O=Cc1cc(Sc2ccc(OCc3ccccc3)c(C=O)c2)ccc1OCc1ccccc1.
What is the InChIKey of 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde?
The InChIKey is BHWYCDLMGVQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4S/c29-17-23-15-25(11-13-27(23)31-19-21-7-3-1-4-8-21)33-26-12-14-28(24(16-26)18-30)32-20-22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde?
5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde has a molecular weight of 454.55 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-formyl-4-phenylmethoxyphenyl)sulfanyl-2-phenylmethoxybenzaldehyde is sourced from PubChem (CID 87779883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).