5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C8H9F3O2S — CID 91611796

IUPAC5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H9F3O2S/c1-14(12,13)7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyMPNAXGRFSYLNAW-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.85
Rot. Bonds1

About 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene

5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 91611796) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID91611796
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H9F3O2S/c1-14(12,13)7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyMPNAXGRFSYLNAW-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl tetrafluorocyclohexadienyl sulfone
CID 129746768
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
(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
CID 88559458
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

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 91611796) is 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene is CS(=O)(=O)C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is MPNAXGRFSYLNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-14(12,13)7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3.
What are the key properties of 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 226.22 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 91611796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).