4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde

C15H11F3O2S — CID 10870668

IUPAC4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde
SMILESCOc1ccccc1Sc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F3O2S/c1-20-13-4-2-3-5-14(13)21-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-9H,1H3
InChIKeyYGTYTEQLOKJKRN-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.68
Rot. Bonds4

About 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde

4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde (PubChem CID 10870668) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde
PubChem CID10870668
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde
SMILESCOc1ccccc1Sc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F3O2S/c1-20-13-4-2-3-5-14(13)21-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-9H,1H3
InChIKeyYGTYTEQLOKJKRN-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde (CID 10870668) is 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde is COc1ccccc1Sc1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde?
The InChIKey is YGTYTEQLOKJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-20-13-4-2-3-5-14(13)21-11-7-6-10(9-19)12(8-11)15(16,17)18/h2-9H,1H3.
What are the key properties of 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde?
4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde has a molecular weight of 312.31 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 10870668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).