5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

C7H7F3O2S — CID 141297417

IUPAC5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESO=S(=O)(C1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-4,6H,5H2
InChIKeyUJGQLOWRSVGWAH-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.81
Rot. Bonds1

About 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (PubChem CID 141297417) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
PubChem CID141297417
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESO=S(=O)(C1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-4,6H,5H2
InChIKeyUJGQLOWRSVGWAH-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (CID 141297417) is 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is O=S(=O)(C1C=CC=CC1)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is UJGQLOWRSVGWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-4,6H,5H2.
What are the key properties of 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 212.19 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141297417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).