2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde

C9H6F4O4S — CID 22268331

IUPAC2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde
SMILESCOc1ccc(C=O)c(F)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F4O4S/c1-17-6-3-2-5(4-14)7(10)8(6)18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyCNCVMMWJFOKGQV-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.94
Rot. Bonds3

About 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde

2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde (PubChem CID 22268331) has the molecular formula C9H6F4O4S and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde
PubChem CID22268331
Molecular FormulaC9H6F4O4S
Molecular Weight286.20 g/mol
Exact Mass285.99
IUPAC Name2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde
SMILESCOc1ccc(C=O)c(F)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H6F4O4S/c1-17-6-3-2-5(4-14)7(10)8(6)18(15,16)9(11,12)13/h2-4H,1H3
InChIKeyCNCVMMWJFOKGQV-UHFFFAOYSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde?
The IUPAC name of 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde (CID 22268331) is 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde?
The canonical SMILES for 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde is COc1ccc(C=O)c(F)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde?
The InChIKey is CNCVMMWJFOKGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O4S/c1-17-6-3-2-5(4-14)7(10)8(6)18(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde?
2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde has a molecular weight of 286.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-3-(trifluoromethylsulfonyl)benzaldehyde is sourced from PubChem (CID 22268331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).