3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde

C9H9FO5S2 — CID 117275448

IUPAC3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde
SMILESCS(=O)(=O)c1cc(C=O)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C9H9FO5S2/c1-16(12,13)8-4-6(5-11)3-7(10)9(8)17(2,14)15/h3-5H,1-2H3
InChIKeyCOFUTQGYXMNJNX-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.45
Rot. Bonds3

About 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde

3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde (PubChem CID 117275448) has the molecular formula C9H9FO5S2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde
PubChem CID117275448
Molecular FormulaC9H9FO5S2
Molecular Weight280.30 g/mol
Exact Mass279.99
IUPAC Name3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde
SMILESCS(=O)(=O)c1cc(C=O)cc(F)c1S(C)(=O)=O
InChIInChI=1S/C9H9FO5S2/c1-16(12,13)8-4-6(5-11)3-7(10)9(8)17(2,14)15/h3-5H,1-2H3
InChIKeyCOFUTQGYXMNJNX-UHFFFAOYSA-N
XLogP0.45
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4,5-bis(methylsulfonyl)benzaldehyde?
The IUPAC name of 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde (CID 117275448) is 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde?
The canonical SMILES for 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde is CS(=O)(=O)c1cc(C=O)cc(F)c1S(C)(=O)=O.
What is the InChIKey of 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde?
The InChIKey is COFUTQGYXMNJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO5S2/c1-16(12,13)8-4-6(5-11)3-7(10)9(8)17(2,14)15/h3-5H,1-2H3.
What are the key properties of 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde?
3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde has a molecular weight of 280.30 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,5-bis(methylsulfonyl)benzaldehyde is sourced from PubChem (CID 117275448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).