(3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene

C9H12F2O2S — CID 155049764

IUPAC(3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene
SMILESC=C/C=C(\C=C/CC(F)F)S(C)(=O)=O
InChIInChI=1S/C9H12F2O2S/c1-3-5-8(14(2,12)13)6-4-7-9(10)11/h3-6,9H,1,7H2,2H3/b6-4-,8-5+
InChIKeyVUCPOCUBIJSRBX-QXMOYCCXSA-N
MW222.26 g/mol
LogP2.31
Rot. Bonds5

About (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene

(3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene (PubChem CID 155049764) has the molecular formula C9H12F2O2S and a molecular weight of 222.26 g/mol. Its IUPAC name is (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene
PubChem CID155049764
Molecular FormulaC9H12F2O2S
Molecular Weight222.26 g/mol
Exact Mass222.05
IUPAC Name(3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene
SMILESC=C/C=C(\C=C/CC(F)F)S(C)(=O)=O
InChIInChI=1S/C9H12F2O2S/c1-3-5-8(14(2,12)13)6-4-7-9(10)11/h3-6,9H,1,7H2,2H3/b6-4-,8-5+
InChIKeyVUCPOCUBIJSRBX-QXMOYCCXSA-N
XLogP2.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene?
The IUPAC name of (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene (CID 155049764) is (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene is C=C/C=C(\C=C/CC(F)F)S(C)(=O)=O.
What is the InChIKey of (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene?
The InChIKey is VUCPOCUBIJSRBX-QXMOYCCXSA-N. The full InChI is InChI=1S/C9H12F2O2S/c1-3-5-8(14(2,12)13)6-4-7-9(10)11/h3-6,9H,1,7H2,2H3/b6-4-,8-5+.
What are the key properties of (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene?
(3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene has a molecular weight of 222.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-8,8-difluoro-4-methylsulfonylocta-1,3,5-triene is sourced from PubChem (CID 155049764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).