6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

C11H11F3O2S — CID 141470850

IUPAC6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESC#CC1(S(=O)(=O)C(F)(F)F)C=CC=CC1CC
InChIInChI=1S/C11H11F3O2S/c1-3-9-7-5-6-8-10(9,4-2)17(15,16)11(12,13)14/h2,5-9H,3H2,1H3
InChIKeyUBLAWTHXGBVUDO-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.45
Rot. Bonds2

About 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene

6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (PubChem CID 141470850) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
PubChem CID141470850
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
SMILESC#CC1(S(=O)(=O)C(F)(F)F)C=CC=CC1CC
InChIInChI=1S/C11H11F3O2S/c1-3-9-7-5-6-8-10(9,4-2)17(15,16)11(12,13)14/h2,5-9H,3H2,1H3
InChIKeyUBLAWTHXGBVUDO-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene (CID 141470850) is 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is C#CC1(S(=O)(=O)C(F)(F)F)C=CC=CC1CC.
What is the InChIKey of 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is UBLAWTHXGBVUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-3-9-7-5-6-8-10(9,4-2)17(15,16)11(12,13)14/h2,5-9H,3H2,1H3.
What are the key properties of 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene?
6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 264.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141470850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).