3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde

C14H11FO4S — CID 43807105

IUPAC3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde
SMILESCS(=O)(=O)c1cccc(Oc2ccc(C=O)cc2F)c1
InChIInChI=1S/C14H11FO4S/c1-20(17,18)12-4-2-3-11(8-12)19-14-6-5-10(9-16)7-13(14)15/h2-9H,1H3
InChIKeyZZOIXKBXALIIGM-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.83
Rot. Bonds4

About 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde

3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde (PubChem CID 43807105) has the molecular formula C14H11FO4S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde
PubChem CID43807105
Molecular FormulaC14H11FO4S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde
SMILESCS(=O)(=O)c1cccc(Oc2ccc(C=O)cc2F)c1
InChIInChI=1S/C14H11FO4S/c1-20(17,18)12-4-2-3-11(8-12)19-14-6-5-10(9-16)7-13(14)15/h2-9H,1H3
InChIKeyZZOIXKBXALIIGM-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 43807076
2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807103
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
1-[5-fluoro-2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807090
4-(3-chloro-4-fluorophenoxy)-3-fluorobenzaldehyde
CID 63877969
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
1-[5-chloro-2-(3-methylsulfonylphenoxy)phenyl]-N-methylmethanamine
CID 114856490

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde?
The IUPAC name of 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde (CID 43807105) is 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde is CS(=O)(=O)c1cccc(Oc2ccc(C=O)cc2F)c1.
What is the InChIKey of 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde?
The InChIKey is ZZOIXKBXALIIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO4S/c1-20(17,18)12-4-2-3-11(8-12)19-14-6-5-10(9-16)7-13(14)15/h2-9H,1H3.
What are the key properties of 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde?
3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde has a molecular weight of 294.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde is sourced from PubChem (CID 43807105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).