1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene

C8H8Cl2O2S — CID 117036669

IUPAC1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
SMILESCc1cc(S(=O)(=O)CCl)ccc1Cl
InChIInChI=1S/C8H8Cl2O2S/c1-6-4-7(2-3-8(6)10)13(11,12)5-9/h2-4H,5H2,1H3
InChIKeyYWTUMLWEHPSLQQ-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.62
Rot. Bonds2

About 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene

1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene (PubChem CID 117036669) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
PubChem CID117036669
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
SMILESCc1cc(S(=O)(=O)CCl)ccc1Cl
InChIInChI=1S/C8H8Cl2O2S/c1-6-4-7(2-3-8(6)10)13(11,12)5-9/h2-4H,5H2,1H3
InChIKeyYWTUMLWEHPSLQQ-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 28753060
2-(4-chloro-3-methylphenyl)sulfonylacetic acid
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CID 117036247
4-chloro-N,3-dimethylbenzenesulfonamide
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4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
1-(4-chloro-3-methylphenyl)sulfonylethanamine
CID 117036191
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
1-(4-chloro-3-methylphenyl)sulfonyl-3,5-dimethylpyrazole
CID 738644
4-chloro-N-(2-hydroxyethyl)-N,3-dimethylbenzenesulfonamide
CID 39363651

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene?
The IUPAC name of 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene (CID 117036669) is 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene is Cc1cc(S(=O)(=O)CCl)ccc1Cl.
What is the InChIKey of 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene?
The InChIKey is YWTUMLWEHPSLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c1-6-4-7(2-3-8(6)10)13(11,12)5-9/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene?
1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene has a molecular weight of 239.12 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene is sourced from PubChem (CID 117036669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).