(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene

C10H14F2O2S — CID 134449032

IUPAC(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene
SMILESC=C(F)C/C=C(\C=C(\F)CC)S(C)(=O)=O
InChIInChI=1S/C10H14F2O2S/c1-4-9(12)7-10(15(3,13)14)6-5-8(2)11/h6-7H,2,4-5H2,1,3H3/b9-7+,10-6+
InChIKeyNSJGUDBGAZGFSN-IDXDHNASSA-N
MW236.28 g/mol
LogP3.05
Rot. Bonds5

About (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene

(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene (PubChem CID 134449032) has the molecular formula C10H14F2O2S and a molecular weight of 236.28 g/mol. Its IUPAC name is (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene.

Molecular Properties

Compound Name(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene
PubChem CID134449032
Molecular FormulaC10H14F2O2S
Molecular Weight236.28 g/mol
Exact Mass236.07
IUPAC Name(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene
SMILESC=C(F)C/C=C(\C=C(\F)CC)S(C)(=O)=O
InChIInChI=1S/C10H14F2O2S/c1-4-9(12)7-10(15(3,13)14)6-5-8(2)11/h6-7H,2,4-5H2,1,3H3/b9-7+,10-6+
InChIKeyNSJGUDBGAZGFSN-IDXDHNASSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.05
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 (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene?
The IUPAC name of (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene (CID 134449032) is (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene.
What is the SMILES notation for (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene?
The canonical SMILES for (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene is C=C(F)C/C=C(\C=C(\F)CC)S(C)(=O)=O.
What is the InChIKey of (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene?
The InChIKey is NSJGUDBGAZGFSN-IDXDHNASSA-N. The full InChI is InChI=1S/C10H14F2O2S/c1-4-9(12)7-10(15(3,13)14)6-5-8(2)11/h6-7H,2,4-5H2,1,3H3/b9-7+,10-6+.
What are the key properties of (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene?
(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene has a molecular weight of 236.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene is sourced from PubChem (CID 134449032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).