4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde

C20H21F3O2S — CID 90218507

IUPAC4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde
SMILESCOc1ccc(CCCCCSc2ccc(C=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H21F3O2S/c1-25-17-9-6-15(7-10-17)5-3-2-4-12-26-19-11-8-16(14-24)13-18(19)20(21,22)23/h6-11,13-14H,2-5,12H2,1H3
InChIKeyRYLRAECAFZSDNW-UHFFFAOYSA-N
MW382.45 g/mol
LogP6.03
Rot. Bonds9

About 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde

4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 90218507) has the molecular formula C20H21F3O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde
PubChem CID90218507
Molecular FormulaC20H21F3O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde
SMILESCOc1ccc(CCCCCSc2ccc(C=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H21F3O2S/c1-25-17-9-6-15(7-10-17)5-3-2-4-12-26-19-11-8-16(14-24)13-18(19)20(21,22)23/h6-11,13-14H,2-5,12H2,1H3
InChIKeyRYLRAECAFZSDNW-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde (CID 90218507) is 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde is COc1ccc(CCCCCSc2ccc(C=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is RYLRAECAFZSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2S/c1-25-17-9-6-15(7-10-17)5-3-2-4-12-26-19-11-8-16(14-24)13-18(19)20(21,22)23/h6-11,13-14H,2-5,12H2,1H3.
What are the key properties of 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde?
4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 382.45 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)pentylsulfanyl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 90218507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).