6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene

C11H15FO2S — CID 91157263

IUPAC6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
SMILESC=C=C(C=CC(CC)=C(C)F)S(C)(=O)=O
InChIInChI=1S/C11H15FO2S/c1-5-10(9(3)12)7-8-11(6-2)15(4,13)14/h7-8H,2,5H2,1,3-4H3
InChIKeyNKWGFOLRLRQOPK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.91
Rot. Bonds4

About 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene

6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene (PubChem CID 91157263) has the molecular formula C11H15FO2S and a molecular weight of 230.30 g/mol. Its IUPAC name is 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene.

Molecular Properties

Compound Name6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
PubChem CID91157263
Molecular FormulaC11H15FO2S
Molecular Weight230.30 g/mol
Exact Mass230.08
IUPAC Name6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
SMILESC=C=C(C=CC(CC)=C(C)F)S(C)(=O)=O
InChIInChI=1S/C11H15FO2S/c1-5-10(9(3)12)7-8-11(6-2)15(4,13)14/h7-8H,2,5H2,1,3-4H3
InChIKeyNKWGFOLRLRQOPK-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.91
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 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene?
The IUPAC name of 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene (CID 91157263) is 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene.
What is the SMILES notation for 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene?
The canonical SMILES for 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene is C=C=C(C=CC(CC)=C(C)F)S(C)(=O)=O.
What is the InChIKey of 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene?
The InChIKey is NKWGFOLRLRQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2S/c1-5-10(9(3)12)7-8-11(6-2)15(4,13)14/h7-8H,2,5H2,1,3-4H3.
What are the key properties of 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene?
6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene has a molecular weight of 230.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene is sourced from PubChem (CID 91157263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).