2-chloro-4-methylsulfonylbenzaldehyde

C8H7ClO3S — CID 2761084

IUPAC2-chloro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyFSZMGEPPBLUUFS-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.56
Rot. Bonds2

About 2-chloro-4-methylsulfonylbenzaldehyde

2-chloro-4-methylsulfonylbenzaldehyde (PubChem CID 2761084) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-methylsulfonylbenzaldehyde
PubChem CID2761084
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name2-chloro-4-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyFSZMGEPPBLUUFS-UHFFFAOYSA-N
XLogP1.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-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-chloro-4-methylsulfonylbenzaldehyde?
The IUPAC name of 2-chloro-4-methylsulfonylbenzaldehyde (CID 2761084) is 2-chloro-4-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-chloro-4-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-chloro-4-methylsulfonylbenzaldehyde is CS(=O)(=O)c1ccc(C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylsulfonylbenzaldehyde?
The InChIKey is FSZMGEPPBLUUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-13(11,12)7-3-2-6(5-10)8(9)4-7/h2-5H,1H3.
What are the key properties of 2-chloro-4-methylsulfonylbenzaldehyde?
2-chloro-4-methylsulfonylbenzaldehyde has a molecular weight of 218.66 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 2761084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).