1-methyl-4-(trifluoromethylsulfonyl)benzene

C8H7F3O2S — CID 882246

IUPAC1-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKeyOYROYVXGFZPCGD-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.29
Rot. Bonds1

About 1-methyl-4-(trifluoromethylsulfonyl)benzene

1-methyl-4-(trifluoromethylsulfonyl)benzene (PubChem CID 882246) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylsulfonyl)benzene
PubChem CID882246
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name1-methyl-4-(trifluoromethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3
InChIKeyOYROYVXGFZPCGD-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfonyl)benzene (CID 882246) is 1-methyl-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfonyl)benzene is Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is OYROYVXGFZPCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethylsulfonyl)benzene?
1-methyl-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 224.20 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 882246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).