2-chloro-1-methyl-4-methylsulfonylbenzene

C8H9ClO2S — CID 11052752

IUPAC2-chloro-1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C8H9ClO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
InChIKeyYHIYSPGAOWANSA-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.05
Rot. Bonds1

About 2-chloro-1-methyl-4-methylsulfonylbenzene

2-chloro-1-methyl-4-methylsulfonylbenzene (PubChem CID 11052752) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-methylsulfonylbenzene
PubChem CID11052752
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name2-chloro-1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C8H9ClO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
InChIKeyYHIYSPGAOWANSA-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 2-chloro-1-methyl-4-methylsulfonylbenzene?
The IUPAC name of 2-chloro-1-methyl-4-methylsulfonylbenzene (CID 11052752) is 2-chloro-1-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 2-chloro-1-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 2-chloro-1-methyl-4-methylsulfonylbenzene is Cc1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-methylsulfonylbenzene?
The InChIKey is YHIYSPGAOWANSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-methylsulfonylbenzene?
2-chloro-1-methyl-4-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 2-chloro-1-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 11052752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).