2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene

C9H9F3O2S — CID 162551925

IUPAC2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
SMILESCc1cc(S(C)(=O)=O)ccc1C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-6-5-7(15(2,13)14)3-4-8(6)9(10,11)12/h3-5H,1-2H3
InChIKeyMTBJSIREJITYGO-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.42
Rot. Bonds1

About 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene

2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene (PubChem CID 162551925) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
PubChem CID162551925
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
SMILESCc1cc(S(C)(=O)=O)ccc1C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-6-5-7(15(2,13)14)3-4-8(6)9(10,11)12/h3-5H,1-2H3
InChIKeyMTBJSIREJITYGO-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene?
The IUPAC name of 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene (CID 162551925) is 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene is Cc1cc(S(C)(=O)=O)ccc1C(F)(F)F.
What is the InChIKey of 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene?
The InChIKey is MTBJSIREJITYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-6-5-7(15(2,13)14)3-4-8(6)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene?
2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene has a molecular weight of 238.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene is sourced from PubChem (CID 162551925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).