3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene

C8H11FO2S — CID 163856739

IUPAC3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CCC(S(C)(=O)=O)C=C1F
InChIInChI=1S/C8H11FO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3,5,7H,4H2,1-2H3
InChIKeyOYYGNWWMSBRKLL-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.60
Rot. Bonds1

About 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene

3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene (PubChem CID 163856739) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene
PubChem CID163856739
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=CCC(S(C)(=O)=O)C=C1F
InChIInChI=1S/C8H11FO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3,5,7H,4H2,1-2H3
InChIKeyOYYGNWWMSBRKLL-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
1-Flourophenyl methyl sulfone
CID 69311758
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973
5-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 69315024
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
5-Methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 71156549
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
3,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073523
2,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073524
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene (CID 163856739) is 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene is CC1=CCC(S(C)(=O)=O)C=C1F.
What is the InChIKey of 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is OYYGNWWMSBRKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3,5,7H,4H2,1-2H3.
What are the key properties of 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene?
3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 190.24 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 163856739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).