(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene

C9H13FO2S — CID 121299094

IUPAC(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
SMILESC=C(F)/C=C(\C=C/CC)S(C)(=O)=O
InChIInChI=1S/C9H13FO2S/c1-4-5-6-9(7-8(2)10)13(3,11)12/h5-7H,2,4H2,1,3H3/b6-5-,9-7+
InChIKeyQBLYMEPHDJYTHV-BZWSEGBZSA-N
MW204.27 g/mol
LogP2.36
Rot. Bonds4

About (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene

(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene (PubChem CID 121299094) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
PubChem CID121299094
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
SMILESC=C(F)/C=C(\C=C/CC)S(C)(=O)=O
InChIInChI=1S/C9H13FO2S/c1-4-5-6-9(7-8(2)10)13(3,11)12/h5-7H,2,4H2,1,3H3/b6-5-,9-7+
InChIKeyQBLYMEPHDJYTHV-BZWSEGBZSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.36
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)-2-fluoro-4-methylsulfonylocta-1,3,5-triene?
The IUPAC name of (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene (CID 121299094) is (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene is C=C(F)/C=C(\C=C/CC)S(C)(=O)=O.
What is the InChIKey of (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene?
The InChIKey is QBLYMEPHDJYTHV-BZWSEGBZSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-4-5-6-9(7-8(2)10)13(3,11)12/h5-7H,2,4H2,1,3H3/b6-5-,9-7+.
What are the key properties of (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene?
(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene has a molecular weight of 204.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene is sourced from PubChem (CID 121299094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).