(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene

C8H11FO2S — CID 142082970

IUPAC(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene
SMILESC=C(F)/C=C(\C(=C)C)S(C)(=O)=O
InChIInChI=1S/C8H11FO2S/c1-6(2)8(5-7(3)9)12(4,10)11/h5H,1,3H2,2,4H3/b8-5+
InChIKeyPRDLCYDMWXAGTH-VMPITWQZSA-N
MW190.24 g/mol
LogP1.97
Rot. Bonds3

About (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene

(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene (PubChem CID 142082970) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene
PubChem CID142082970
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene
SMILESC=C(F)/C=C(\C(=C)C)S(C)(=O)=O
InChIInChI=1S/C8H11FO2S/c1-6(2)8(5-7(3)9)12(4,10)11/h5H,1,3H2,2,4H3/b8-5+
InChIKeyPRDLCYDMWXAGTH-VMPITWQZSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.97
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

5-Isopropenyl-2,3-dihydrothiophene 1,1-dioxide
CID 14362067
(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
1-Flourophenyl methyl sulfone
CID 69311758
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
CID 88559458
3,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073523
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
3-Fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 90863000

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene?
The IUPAC name of (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene (CID 142082970) is (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene?
The canonical SMILES for (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene is C=C(F)/C=C(\C(=C)C)S(C)(=O)=O.
What is the InChIKey of (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene?
The InChIKey is PRDLCYDMWXAGTH-VMPITWQZSA-N. The full InChI is InChI=1S/C8H11FO2S/c1-6(2)8(5-7(3)9)12(4,10)11/h5H,1,3H2,2,4H3/b8-5+.
What are the key properties of (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene?
(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene has a molecular weight of 190.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene is sourced from PubChem (CID 142082970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).