1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene

C9H9F3O2S — CID 11218624

IUPAC1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene
SMILESCc1cccc(C)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-6-4-3-5-7(2)8(6)15(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyYMLXCFMRLVKJDJ-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.60
Rot. Bonds1

About 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene

1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene (PubChem CID 11218624) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene
PubChem CID11218624
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene
SMILESCc1cccc(C)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-6-4-3-5-7(2)8(6)15(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyYMLXCFMRLVKJDJ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene (CID 11218624) is 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene is Cc1cccc(C)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene?
The InChIKey is YMLXCFMRLVKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-6-4-3-5-7(2)8(6)15(13,14)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene?
1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene has a molecular weight of 238.23 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 11218624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).