(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene

C12H19FO2S — CID 145380309

IUPAC(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene
SMILESC/C=C\C(=C(F)/C=C/C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C12H19FO2S/c1-6-7-11(16(5,14)15)10(13)8-9-12(2,3)4/h6-9H,1-5H3/b7-6-,9-8+,11-10-
InChIKeyIBAQXBAPARWWNJ-KDQYYBQISA-N
MW246.35 g/mol
LogP3.39
Rot. Bonds3

About (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene

(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene (PubChem CID 145380309) has the molecular formula C12H19FO2S and a molecular weight of 246.35 g/mol. Its IUPAC name is (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene.

Molecular Properties

Compound Name(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene
PubChem CID145380309
Molecular FormulaC12H19FO2S
Molecular Weight246.35 g/mol
Exact Mass246.11
IUPAC Name(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene
SMILESC/C=C\C(=C(F)/C=C/C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C12H19FO2S/c1-6-7-11(16(5,14)15)10(13)8-9-12(2,3)4/h6-9H,1-5H3/b7-6-,9-8+,11-10-
InChIKeyIBAQXBAPARWWNJ-KDQYYBQISA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene with MolForge

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Related Compounds

2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
3-Fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 90863000
1-Fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
CID 91149935
6-Ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
CID 91157263
9-Butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene
CID 91386725
(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
CID 121299094
5-Ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene
CID 123598096
6-(Difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
CID 123889731
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686
(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene
CID 134449032
(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene
CID 142082970
7-Fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 142083373

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene?
The IUPAC name of (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene (CID 145380309) is (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene.
What is the SMILES notation for (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene?
The canonical SMILES for (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene is C/C=C\C(=C(F)/C=C/C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene?
The InChIKey is IBAQXBAPARWWNJ-KDQYYBQISA-N. The full InChI is InChI=1S/C12H19FO2S/c1-6-7-11(16(5,14)15)10(13)8-9-12(2,3)4/h6-9H,1-5H3/b7-6-,9-8+,11-10-.
What are the key properties of (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene?
(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene has a molecular weight of 246.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene is sourced from PubChem (CID 145380309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).