4-fluoro-2-methyl-1-methylsulfonylbenzene

C8H9FO2S — CID 2761065

IUPAC4-fluoro-2-methyl-1-methylsulfonylbenzene
SMILESCc1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C8H9FO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,1-2H3
InChIKeyXTECWKSRQPLXSE-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.54
Rot. Bonds1

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

4-fluoro-2-methyl-1-methylsulfonylbenzene (PubChem CID 2761065) has the molecular formula C8H9FO2S and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-fluoro-2-methyl-1-methylsulfonylbenzene
PubChem CID2761065
Molecular FormulaC8H9FO2S
Molecular Weight188.22 g/mol
Exact Mass188.03
IUPAC Name4-fluoro-2-methyl-1-methylsulfonylbenzene
SMILESCc1cc(F)ccc1S(C)(=O)=O
InChIInChI=1S/C8H9FO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,1-2H3
InChIKeyXTECWKSRQPLXSE-UHFFFAOYSA-N
XLogP1.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1-methylsulfonylbenzene?
The IUPAC name of 4-fluoro-2-methyl-1-methylsulfonylbenzene (CID 2761065) is 4-fluoro-2-methyl-1-methylsulfonylbenzene.
What is the SMILES notation for 4-fluoro-2-methyl-1-methylsulfonylbenzene?
The canonical SMILES for 4-fluoro-2-methyl-1-methylsulfonylbenzene is Cc1cc(F)ccc1S(C)(=O)=O.
What is the InChIKey of 4-fluoro-2-methyl-1-methylsulfonylbenzene?
The InChIKey is XTECWKSRQPLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,1-2H3.
What are the key properties of 4-fluoro-2-methyl-1-methylsulfonylbenzene?
4-fluoro-2-methyl-1-methylsulfonylbenzene has a molecular weight of 188.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-1-methylsulfonylbenzene is sourced from PubChem (CID 2761065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).