2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene

C8H11FO2S — CID 148751659

IUPAC2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=C(F)C=C(S(C)(=O)=O)CC1
InChIInChI=1S/C8H11FO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h5H,3-4H2,1-2H3
InChIKeyOEUPFZOVFSTJEW-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.95
Rot. Bonds1

About 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene

2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene (PubChem CID 148751659) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
PubChem CID148751659
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=C(F)C=C(S(C)(=O)=O)CC1
InChIInChI=1S/C8H11FO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h5H,3-4H2,1-2H3
InChIKeyOEUPFZOVFSTJEW-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene (CID 148751659) is 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene is CC1=C(F)C=C(S(C)(=O)=O)CC1.
What is the InChIKey of 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is OEUPFZOVFSTJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h5H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene?
2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 190.24 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 148751659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).