4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene

C9H13FO2S — CID 123725791

IUPAC4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene
SMILESC=CC(=C(F)C=C(C)C)S(C)(=O)=O
InChIInChI=1S/C9H13FO2S/c1-5-9(13(4,11)12)8(10)6-7(2)3/h5-6H,1H2,2-4H3
InChIKeySCNBYHCNQQQXAU-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.36
Rot. Bonds3

About 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene

4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene (PubChem CID 123725791) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene.

Molecular Properties

Compound Name4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene
PubChem CID123725791
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene
SMILESC=CC(=C(F)C=C(C)C)S(C)(=O)=O
InChIInChI=1S/C9H13FO2S/c1-5-9(13(4,11)12)8(10)6-7(2)3/h5-6H,1H2,2-4H3
InChIKeySCNBYHCNQQQXAU-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene?
The IUPAC name of 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene (CID 123725791) is 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene.
What is the SMILES notation for 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene?
The canonical SMILES for 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene is C=CC(=C(F)C=C(C)C)S(C)(=O)=O.
What is the InChIKey of 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene?
The InChIKey is SCNBYHCNQQQXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-5-9(13(4,11)12)8(10)6-7(2)3/h5-6H,1H2,2-4H3.
What are the key properties of 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene?
4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene has a molecular weight of 204.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methyl-3-methylsulfonylhepta-1,3,5-triene is sourced from PubChem (CID 123725791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).