1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

C8H9F3O2S — CID 71018104

IUPAC1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyJGDQTNFXZOLABM-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.55
Rot. Bonds1

About 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (PubChem CID 71018104) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
PubChem CID71018104
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2,4H,3,5H2,1H3
InChIKeyJGDQTNFXZOLABM-UHFFFAOYSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.55
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)cyclohexa-1,3-diene?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (CID 71018104) is 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is CC1=CC=C(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is JGDQTNFXZOLABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2,4H,3,5H2,1H3.
What are the key properties of 1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
1-methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 226.22 g/mol, XLogP of 2.55, 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)cyclohexa-1,3-diene is sourced from PubChem (CID 71018104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).