(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene

C8H11FO2S — CID 89093575

IUPAC(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene
SMILESC=C/C(=C\C(F)=C/C)S(C)(=O)=O
InChIInChI=1S/C8H11FO2S/c1-4-7(9)6-8(5-2)12(3,10)11/h4-6H,2H2,1,3H3/b7-4+,8-6+
InChIKeyGEQOEFFUCQFMNS-IJYBVRAASA-N
MW190.24 g/mol
LogP1.97
Rot. Bonds3

About (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene

(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene (PubChem CID 89093575) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene
PubChem CID89093575
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene
SMILESC=C/C(=C\C(F)=C/C)S(C)(=O)=O
InChIInChI=1S/C8H11FO2S/c1-4-7(9)6-8(5-2)12(3,10)11/h4-6H,2H2,1,3H3/b7-4+,8-6+
InChIKeyGEQOEFFUCQFMNS-IJYBVRAASA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.97
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,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene (CID 89093575) is (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene is C=C/C(=C\C(F)=C/C)S(C)(=O)=O.
What is the InChIKey of (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene?
The InChIKey is GEQOEFFUCQFMNS-IJYBVRAASA-N. The full InChI is InChI=1S/C8H11FO2S/c1-4-7(9)6-8(5-2)12(3,10)11/h4-6H,2H2,1,3H3/b7-4+,8-6+.
What are the key properties of (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene?
(3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene has a molecular weight of 190.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-3-methylsulfonylhepta-1,3,5-triene is sourced from PubChem (CID 89093575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).