1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene

C10H17FO2S — CID 91149935

IUPAC1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
SMILESCCC(C)C=CC(=CCF)S(C)(=O)=O
InChIInChI=1S/C10H17FO2S/c1-4-9(2)5-6-10(7-8-11)14(3,12)13/h5-7,9H,4,8H2,1-3H3
InChIKeySRJRRBKGSDTBKZ-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.49
Rot. Bonds5

About 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene

1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene (PubChem CID 91149935) has the molecular formula C10H17FO2S and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene.

Molecular Properties

Compound Name1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
PubChem CID91149935
Molecular FormulaC10H17FO2S
Molecular Weight220.31 g/mol
Exact Mass220.09
IUPAC Name1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
SMILESCCC(C)C=CC(=CCF)S(C)(=O)=O
InChIInChI=1S/C10H17FO2S/c1-4-9(2)5-6-10(7-8-11)14(3,12)13/h5-7,9H,4,8H2,1-3H3
InChIKeySRJRRBKGSDTBKZ-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
5-Methyl-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 89965459
3-Fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 90863000
6-Ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
CID 91157263
2-Fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
CID 91244477
9-Butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene
CID 91386725
6-(Ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
CID 91585917
(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
CID 121299094
(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene
CID 129313854
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene?
The IUPAC name of 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene (CID 91149935) is 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene.
What is the SMILES notation for 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene?
The canonical SMILES for 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene is CCC(C)C=CC(=CCF)S(C)(=O)=O.
What is the InChIKey of 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene?
The InChIKey is SRJRRBKGSDTBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2S/c1-4-9(2)5-6-10(7-8-11)14(3,12)13/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene?
1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene has a molecular weight of 220.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methyl-3-methylsulfonylocta-2,4-diene is sourced from PubChem (CID 91149935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).