2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde

C18H18FNO4S — CID 87300668

IUPAC2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde
SMILESCC1COCCN1S(=O)(=O)c1ccccc1-c1ccc(C=O)c(F)c1
InChIInChI=1S/C18H18FNO4S/c1-13-12-24-9-8-20(13)25(22,23)18-5-3-2-4-16(18)14-6-7-15(11-21)17(19)10-14/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeySEEPZOIDTQLKTA-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.71
Rot. Bonds4

About 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde

2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde (PubChem CID 87300668) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde
PubChem CID87300668
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde
SMILESCC1COCCN1S(=O)(=O)c1ccccc1-c1ccc(C=O)c(F)c1
InChIInChI=1S/C18H18FNO4S/c1-13-12-24-9-8-20(13)25(22,23)18-5-3-2-4-16(18)14-6-7-15(11-21)17(19)10-14/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeySEEPZOIDTQLKTA-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.71
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-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde?
The IUPAC name of 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde (CID 87300668) is 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde.
What is the SMILES notation for 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde?
The canonical SMILES for 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde is CC1COCCN1S(=O)(=O)c1ccccc1-c1ccc(C=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde?
The InChIKey is SEEPZOIDTQLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-13-12-24-9-8-20(13)25(22,23)18-5-3-2-4-16(18)14-6-7-15(11-21)17(19)10-14/h2-7,10-11,13H,8-9,12H2,1H3.
What are the key properties of 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde?
2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde has a molecular weight of 363.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-methylmorpholin-4-yl)sulfonylphenyl]benzaldehyde is sourced from PubChem (CID 87300668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).