1-(difluoromethyl)-4-methylsulfonylbenzene

C8H8F2O2S — CID 118536990

IUPAC1-(difluoromethyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C8H8F2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,8H,1H3
InChIKeyWFNAIZIOBLIYIW-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.03
Rot. Bonds2

About 1-(difluoromethyl)-4-methylsulfonylbenzene

1-(difluoromethyl)-4-methylsulfonylbenzene (PubChem CID 118536990) has the molecular formula C8H8F2O2S and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-4-methylsulfonylbenzene
PubChem CID118536990
Molecular FormulaC8H8F2O2S
Molecular Weight206.21 g/mol
Exact Mass206.02
IUPAC Name1-(difluoromethyl)-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C8H8F2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,8H,1H3
InChIKeyWFNAIZIOBLIYIW-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(difluoromethyl)-4-methylsulfonylbenzene (CID 118536990) is 1-(difluoromethyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(difluoromethyl)-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(C(F)F)cc1.
What is the InChIKey of 1-(difluoromethyl)-4-methylsulfonylbenzene?
The InChIKey is WFNAIZIOBLIYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,8H,1H3.
What are the key properties of 1-(difluoromethyl)-4-methylsulfonylbenzene?
1-(difluoromethyl)-4-methylsulfonylbenzene has a molecular weight of 206.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 118536990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).