1-(chloromethylsulfonyl)-4-methylbenzene

C8H9ClO2S — CID 562845

IUPAC1-(chloromethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCl)cc1
InChIInChI=1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3
InChIKeyZQPJNJKCPJDTIQ-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.97
Rot. Bonds2

About 1-(chloromethylsulfonyl)-4-methylbenzene

1-(chloromethylsulfonyl)-4-methylbenzene (PubChem CID 562845) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-methylbenzene
PubChem CID562845
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name1-(chloromethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCl)cc1
InChIInChI=1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3
InChIKeyZQPJNJKCPJDTIQ-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(chloromethylsulfonyl)-4-methylbenzene (CID 562845) is 1-(chloromethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CCl)cc1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-methylbenzene?
The InChIKey is ZQPJNJKCPJDTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(chloromethylsulfonyl)-4-methylbenzene?
1-(chloromethylsulfonyl)-4-methylbenzene has a molecular weight of 204.68 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 562845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).