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

C9H8F6O2S — CID 162588350

IUPAC5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-3,7H,4H2,1H3
InChIKeyFMOOXWNJASQHFP-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.78
Rot. Bonds1

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

5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162588350) has the molecular formula C9H8F6O2S and a molecular weight of 294.22 g/mol. Its IUPAC name is 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162588350
Molecular FormulaC9H8F6O2S
Molecular Weight294.22 g/mol
Exact Mass294.01
IUPAC Name5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-3,7H,4H2,1H3
InChIKeyFMOOXWNJASQHFP-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl tetrafluorocyclohexadienyl sulfone
CID 129746768
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716
3,7,11-Trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
CID 54484816
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
3,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073523
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
2-Fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
CID 91244477
2,4-Dimethyl-1-(2,2,2-trifluoroethylsulfinyl)cyclohexa-1,4-diene
CID 91326080
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 162588350) is 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene is CS(=O)(=O)C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FMOOXWNJASQHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O2S/c1-18(16,17)7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-3,7H,4H2,1H3.
What are the key properties of 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 294.22 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162588350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).