(4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne

C9H9F3O2S — CID 134407838

IUPAC(4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne
SMILESC#CC/C=C\C=C(/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-3-4-5-6-7-8(2)15(13,14)9(10,11)12/h1,5-7H,4H2,2H3/b6-5-,8-7+
InChIKeyFMVUPSKNBLHXQO-IGTJQSIKSA-N
MW238.23 g/mol
LogP2.40
Rot. Bonds3

About (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne

(4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne (PubChem CID 134407838) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne.

Molecular Properties

Compound Name(4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne
PubChem CID134407838
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name(4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne
SMILESC#CC/C=C\C=C(/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-3-4-5-6-7-8(2)15(13,14)9(10,11)12/h1,5-7H,4H2,2H3/b6-5-,8-7+
InChIKeyFMVUPSKNBLHXQO-IGTJQSIKSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne?
The IUPAC name of (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne (CID 134407838) is (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne.
What is the SMILES notation for (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne?
The canonical SMILES for (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne is C#CC/C=C\C=C(/C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne?
The InChIKey is FMVUPSKNBLHXQO-IGTJQSIKSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-3-4-5-6-7-8(2)15(13,14)9(10,11)12/h1,5-7H,4H2,2H3/b6-5-,8-7+.
What are the key properties of (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne?
(4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne has a molecular weight of 238.23 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-7-(trifluoromethylsulfonyl)octa-4,6-dien-1-yne is sourced from PubChem (CID 134407838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).