4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde

C10H7F3O2S — CID 135018932

IUPAC4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(SCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)9(15)6-16-8-3-1-7(5-14)2-4-8/h1-5H,6H2
InChIKeyWMYMXAXZBXFYHJ-UHFFFAOYSA-N
MW248.22 g/mol
LogP2.72
Rot. Bonds4

About 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde

4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde (PubChem CID 135018932) has the molecular formula C10H7F3O2S and a molecular weight of 248.22 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde
PubChem CID135018932
Molecular FormulaC10H7F3O2S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde
SMILESO=Cc1ccc(SCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O2S/c11-10(12,13)9(15)6-16-8-3-1-7(5-14)2-4-8/h1-5H,6H2
InChIKeyWMYMXAXZBXFYHJ-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.72
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-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde?
The IUPAC name of 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde (CID 135018932) is 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde is O=Cc1ccc(SCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde?
The InChIKey is WMYMXAXZBXFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2S/c11-10(12,13)9(15)6-16-8-3-1-7(5-14)2-4-8/h1-5H,6H2.
What are the key properties of 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde?
4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde has a molecular weight of 248.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbenzaldehyde is sourced from PubChem (CID 135018932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).