1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene

C10H8F6O2S — CID 158352048

IUPAC1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
SMILESCc1cc(CS(=O)(=O)C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F6O2S/c1-6-2-7(4-8(3-6)9(11,12)13)5-19(17,18)10(14,15)16/h2-4H,5H2,1H3
InChIKeyUNHMYKBBCQVVTK-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.45
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene

1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene (PubChem CID 158352048) has the molecular formula C10H8F6O2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
PubChem CID158352048
Molecular FormulaC10H8F6O2S
Molecular Weight306.23 g/mol
Exact Mass306.01
IUPAC Name1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
SMILESCc1cc(CS(=O)(=O)C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F6O2S/c1-6-2-7(4-8(3-6)9(11,12)13)5-19(17,18)10(14,15)16/h2-4H,5H2,1H3
InChIKeyUNHMYKBBCQVVTK-UHFFFAOYSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene
CID 125137259
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
CID 170109977
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
N,N-dimethyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylsulfonylamino]propan-1-amine oxide
CID 87159394
[3,5-bis(trifluoromethyl)phenyl]methylsulfonylazanide
CID 152764715
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475861
1-(4,4-dimethylpentyl)-3-methyl-5-(trifluoromethyl)benzene
CID 160797824
dichloro-[[methylsulfonyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methylidene]ruthenium
CID 147821110
N,N-dimethyl-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-1-amine
CID 58563398

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene (CID 158352048) is 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene is Cc1cc(CS(=O)(=O)C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene?
The InChIKey is UNHMYKBBCQVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O2S/c1-6-2-7(4-8(3-6)9(11,12)13)5-19(17,18)10(14,15)16/h2-4H,5H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene?
1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene has a molecular weight of 306.23 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene is sourced from PubChem (CID 158352048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).