1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene

C8H8ClFO2S — CID 129258087

IUPAC1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene
SMILESCc1cc(F)c(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C8H8ClFO2S/c1-5-3-7(10)8(4-6(5)9)13(2,11)12/h3-4H,1-2H3
InChIKeyCUMMXPPECXYAFZ-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.19
Rot. Bonds1

About 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene

1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene (PubChem CID 129258087) has the molecular formula C8H8ClFO2S and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene
PubChem CID129258087
Molecular FormulaC8H8ClFO2S
Molecular Weight222.67 g/mol
Exact Mass221.99
IUPAC Name1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene
SMILESCc1cc(F)c(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C8H8ClFO2S/c1-5-3-7(10)8(4-6(5)9)13(2,11)12/h3-4H,1-2H3
InChIKeyCUMMXPPECXYAFZ-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene?
The IUPAC name of 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene (CID 129258087) is 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene.
What is the SMILES notation for 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene?
The canonical SMILES for 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene is Cc1cc(F)c(S(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene?
The InChIKey is CUMMXPPECXYAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2S/c1-5-3-7(10)8(4-6(5)9)13(2,11)12/h3-4H,1-2H3.
What are the key properties of 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene?
1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene has a molecular weight of 222.67 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-methyl-5-methylsulfonylbenzene is sourced from PubChem (CID 129258087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).