2-fluoro-4-methylsulfonylbenzaldehyde

C8H7FO3S — CID 53393163

IUPAC2-fluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C8H7FO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyLXWRYLZWVVZZCM-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.04
Rot. Bonds2

About 2-fluoro-4-methylsulfonylbenzaldehyde

2-fluoro-4-methylsulfonylbenzaldehyde (PubChem CID 53393163) has the molecular formula C8H7FO3S and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-methylsulfonylbenzaldehyde
PubChem CID53393163
Molecular FormulaC8H7FO3S
Molecular Weight202.21 g/mol
Exact Mass202.01
IUPAC Name2-fluoro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C8H7FO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyLXWRYLZWVVZZCM-UHFFFAOYSA-N
XLogP1.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methylsulfonylbenzaldehyde 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 2-fluoro-4-methylsulfonylbenzaldehyde?
The IUPAC name of 2-fluoro-4-methylsulfonylbenzaldehyde (CID 53393163) is 2-fluoro-4-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-fluoro-4-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-fluoro-4-methylsulfonylbenzaldehyde is CS(=O)(=O)c1ccc(C=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-methylsulfonylbenzaldehyde?
The InChIKey is LXWRYLZWVVZZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3.
What are the key properties of 2-fluoro-4-methylsulfonylbenzaldehyde?
2-fluoro-4-methylsulfonylbenzaldehyde has a molecular weight of 202.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 53393163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).