1-(fluoromethyl)-3-methylsulfonylbenzene

C8H9FO2S — CID 68877336

IUPAC1-(fluoromethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(CF)c1
InChIInChI=1S/C8H9FO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyXAFUPVJNTMSYMV-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.56
Rot. Bonds2

About 1-(fluoromethyl)-3-methylsulfonylbenzene

1-(fluoromethyl)-3-methylsulfonylbenzene (PubChem CID 68877336) has the molecular formula C8H9FO2S and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(fluoromethyl)-3-methylsulfonylbenzene
PubChem CID68877336
Molecular FormulaC8H9FO2S
Molecular Weight188.22 g/mol
Exact Mass188.03
IUPAC Name1-(fluoromethyl)-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(CF)c1
InChIInChI=1S/C8H9FO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyXAFUPVJNTMSYMV-UHFFFAOYSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-methylsulfonylbenzene?
The IUPAC name of 1-(fluoromethyl)-3-methylsulfonylbenzene (CID 68877336) is 1-(fluoromethyl)-3-methylsulfonylbenzene.
What is the SMILES notation for 1-(fluoromethyl)-3-methylsulfonylbenzene?
The canonical SMILES for 1-(fluoromethyl)-3-methylsulfonylbenzene is CS(=O)(=O)c1cccc(CF)c1.
What is the InChIKey of 1-(fluoromethyl)-3-methylsulfonylbenzene?
The InChIKey is XAFUPVJNTMSYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(fluoromethyl)-3-methylsulfonylbenzene?
1-(fluoromethyl)-3-methylsulfonylbenzene has a molecular weight of 188.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-3-methylsulfonylbenzene is sourced from PubChem (CID 68877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).