1-(chloromethyl)-3-(methylsulfonylmethyl)benzene

C9H11ClO2S — CID 83519362

IUPAC1-(chloromethyl)-3-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1cccc(CCl)c1
InChIInChI=1S/C9H11ClO2S/c1-13(11,12)7-9-4-2-3-8(5-9)6-10/h2-5H,6-7H2,1H3
InChIKeyJBMMSCHSMHBOBW-UHFFFAOYSA-N
MW218.71 g/mol
LogP1.97
Rot. Bonds3

About 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene

1-(chloromethyl)-3-(methylsulfonylmethyl)benzene (PubChem CID 83519362) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-(methylsulfonylmethyl)benzene
PubChem CID83519362
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name1-(chloromethyl)-3-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1cccc(CCl)c1
InChIInChI=1S/C9H11ClO2S/c1-13(11,12)7-9-4-2-3-8(5-9)6-10/h2-5H,6-7H2,1H3
InChIKeyJBMMSCHSMHBOBW-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
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-(chloromethyl)-3-(methylsulfonylmethyl)benzene?
The IUPAC name of 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene (CID 83519362) is 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene?
The InChIKey is JBMMSCHSMHBOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-13(11,12)7-9-4-2-3-8(5-9)6-10/h2-5H,6-7H2,1H3.
What are the key properties of 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene?
1-(chloromethyl)-3-(methylsulfonylmethyl)benzene has a molecular weight of 218.71 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 83519362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).