1,3-dichloro-2-(methylsulfonylmethyl)benzene

C8H8Cl2O2S — CID 2804072

IUPAC1,3-dichloro-2-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C8H8Cl2O2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeyYQGFLUVOLNGRET-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.54
Rot. Bonds2

About 1,3-dichloro-2-(methylsulfonylmethyl)benzene

1,3-dichloro-2-(methylsulfonylmethyl)benzene (PubChem CID 2804072) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 1,3-dichloro-2-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(methylsulfonylmethyl)benzene
PubChem CID2804072
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name1,3-dichloro-2-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C8H8Cl2O2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeyYQGFLUVOLNGRET-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(methylsulfonylmethyl)benzene?
The IUPAC name of 1,3-dichloro-2-(methylsulfonylmethyl)benzene (CID 2804072) is 1,3-dichloro-2-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(methylsulfonylmethyl)benzene?
The InChIKey is YQGFLUVOLNGRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c1-13(11,12)5-6-7(9)3-2-4-8(6)10/h2-4H,5H2,1H3.
What are the key properties of 1,3-dichloro-2-(methylsulfonylmethyl)benzene?
1,3-dichloro-2-(methylsulfonylmethyl)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 2804072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).