1-(chloromethyl)-3-methylsulfonylbenzene

C8H9ClO2S — CID 22050411

IUPAC1-(chloromethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C8H9ClO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyBPHMFCASZHCODQ-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.83
Rot. Bonds2

About 1-(chloromethyl)-3-methylsulfonylbenzene

1-(chloromethyl)-3-methylsulfonylbenzene (PubChem CID 22050411) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methylsulfonylbenzene
PubChem CID22050411
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name1-(chloromethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C8H9ClO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyBPHMFCASZHCODQ-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-3-methylsulfonylbenzene 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 1-(chloromethyl)-3-methylsulfonylbenzene?
The IUPAC name of 1-(chloromethyl)-3-methylsulfonylbenzene (CID 22050411) is 1-(chloromethyl)-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3-methylsulfonylbenzene?
The canonical SMILES for 1-(chloromethyl)-3-methylsulfonylbenzene is CS(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-methylsulfonylbenzene?
The InChIKey is BPHMFCASZHCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(chloromethyl)-3-methylsulfonylbenzene?
1-(chloromethyl)-3-methylsulfonylbenzene has a molecular weight of 204.68 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-methylsulfonylbenzene is sourced from PubChem (CID 22050411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).