3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde

C12H14FNO3S2 — CID 114067141

IUPAC3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
SMILESCS(=O)(=O)C1CSCCN1c1c(F)cccc1C=O
InChIInChI=1S/C12H14FNO3S2/c1-19(16,17)11-8-18-6-5-14(11)12-9(7-15)3-2-4-10(12)13/h2-4,7,11H,5-6,8H2,1H3
InChIKeyAYPJRIBYHQFQGX-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.56
Rot. Bonds3

About 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde

3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde (PubChem CID 114067141) has the molecular formula C12H14FNO3S2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
PubChem CID114067141
Molecular FormulaC12H14FNO3S2
Molecular Weight303.38 g/mol
Exact Mass303.04
IUPAC Name3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde
SMILESCS(=O)(=O)C1CSCCN1c1c(F)cccc1C=O
InChIInChI=1S/C12H14FNO3S2/c1-19(16,17)11-8-18-6-5-14(11)12-9(7-15)3-2-4-10(12)13/h2-4,7,11H,5-6,8H2,1H3
InChIKeyAYPJRIBYHQFQGX-UHFFFAOYSA-N
XLogP1.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
The IUPAC name of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde (CID 114067141) is 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde is CS(=O)(=O)C1CSCCN1c1c(F)cccc1C=O.
What is the InChIKey of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
The InChIKey is AYPJRIBYHQFQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S2/c1-19(16,17)11-8-18-6-5-14(11)12-9(7-15)3-2-4-10(12)13/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde?
3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde has a molecular weight of 303.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)benzaldehyde is sourced from PubChem (CID 114067141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).