3-fluoro-4-phenylsulfanylbenzaldehyde

C13H9FOS — CID 63803868

IUPAC3-fluoro-4-phenylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ccccc2)c(F)c1
InChIInChI=1S/C13H9FOS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h1-9H
InChIKeyHRLJMBCDQFJXRJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.79
Rot. Bonds3

About 3-fluoro-4-phenylsulfanylbenzaldehyde

3-fluoro-4-phenylsulfanylbenzaldehyde (PubChem CID 63803868) has the molecular formula C13H9FOS and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-fluoro-4-phenylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-phenylsulfanylbenzaldehyde
PubChem CID63803868
Molecular FormulaC13H9FOS
Molecular Weight232.28 g/mol
Exact Mass232.04
IUPAC Name3-fluoro-4-phenylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ccccc2)c(F)c1
InChIInChI=1S/C13H9FOS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h1-9H
InChIKeyHRLJMBCDQFJXRJ-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-phenylsulfanylbenzaldehyde?
The IUPAC name of 3-fluoro-4-phenylsulfanylbenzaldehyde (CID 63803868) is 3-fluoro-4-phenylsulfanylbenzaldehyde.
What is the SMILES notation for 3-fluoro-4-phenylsulfanylbenzaldehyde?
The canonical SMILES for 3-fluoro-4-phenylsulfanylbenzaldehyde is O=Cc1ccc(Sc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-phenylsulfanylbenzaldehyde?
The InChIKey is HRLJMBCDQFJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FOS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h1-9H.
What are the key properties of 3-fluoro-4-phenylsulfanylbenzaldehyde?
3-fluoro-4-phenylsulfanylbenzaldehyde has a molecular weight of 232.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-phenylsulfanylbenzaldehyde is sourced from PubChem (CID 63803868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).