1-chloro-3-methyl-2-methylsulfonylbenzene

C8H9ClO2S — CID 20616010

IUPAC1-chloro-3-methyl-2-methylsulfonylbenzene
SMILESCc1cccc(Cl)c1S(C)(=O)=O
InChIInChI=1S/C8H9ClO2S/c1-6-4-3-5-7(9)8(6)12(2,10)11/h3-5H,1-2H3
InChIKeySTYIBRMWULGAQB-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.05
Rot. Bonds1

About 1-chloro-3-methyl-2-methylsulfonylbenzene

1-chloro-3-methyl-2-methylsulfonylbenzene (PubChem CID 20616010) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-methyl-2-methylsulfonylbenzene
PubChem CID20616010
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name1-chloro-3-methyl-2-methylsulfonylbenzene
SMILESCc1cccc(Cl)c1S(C)(=O)=O
InChIInChI=1S/C8H9ClO2S/c1-6-4-3-5-7(9)8(6)12(2,10)11/h3-5H,1-2H3
InChIKeySTYIBRMWULGAQB-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-methylsulfonylbenzene?
The IUPAC name of 1-chloro-3-methyl-2-methylsulfonylbenzene (CID 20616010) is 1-chloro-3-methyl-2-methylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-methyl-2-methylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-methyl-2-methylsulfonylbenzene is Cc1cccc(Cl)c1S(C)(=O)=O.
What is the InChIKey of 1-chloro-3-methyl-2-methylsulfonylbenzene?
The InChIKey is STYIBRMWULGAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-6-4-3-5-7(9)8(6)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 1-chloro-3-methyl-2-methylsulfonylbenzene?
1-chloro-3-methyl-2-methylsulfonylbenzene has a molecular weight of 204.68 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-methylsulfonylbenzene is sourced from PubChem (CID 20616010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).