5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene

C16H20F2O2S — CID 139694267

IUPAC5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(F)(S(=O)(=O)C2(F)C=C(C)C=C(C)C2)CC(C)=C1
InChIInChI=1S/C16H20F2O2S/c1-11-5-12(2)8-15(17,7-11)21(19,20)16(18)9-13(3)6-14(4)10-16/h5-7,9H,8,10H2,1-4H3
InChIKeyNEDHUSAJXTWQNY-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.33
Rot. Bonds2

About 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene

5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 139694267) has the molecular formula C16H20F2O2S and a molecular weight of 314.40 g/mol. Its IUPAC name is 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene
PubChem CID139694267
Molecular FormulaC16H20F2O2S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(F)(S(=O)(=O)C2(F)C=C(C)C=C(C)C2)CC(C)=C1
InChIInChI=1S/C16H20F2O2S/c1-11-5-12(2)8-15(17,7-11)21(19,20)16(18)9-13(3)6-14(4)10-16/h5-7,9H,8,10H2,1-4H3
InChIKeyNEDHUSAJXTWQNY-UHFFFAOYSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene with MolForge

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Related Compounds

1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
(2Z,4E)-1,1,1-trifluoro-5,9-dimethyl-2-(trifluoromethylsulfonyl)deca-2,4,8-triene
CID 118400659
1-Methylsulfonyl-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 146999216
2-Fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
CID 148751659
5-[1,5-Bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 154375299
1-(Difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene
CID 163903338
1,3,6-Trifluoro-2-methyl-6-methylsulfonylcyclohexa-1,3-diene
CID 173265066
4-Methyl-2,4,6-trimethylphenylsulfone
CID 129856565
5-Fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene
CID 69315128
5-Fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane
CID 69315127
1-Prop-2-enyl-3-(5-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-1,3-diene
CID 69997801
2-Methyl-6lambda6-thiabicyclo[3.1.1]hepta-1,5(7)-diene 6,6-dioxide
CID 89188283

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene (CID 139694267) is 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene is CC1=CC(F)(S(=O)(=O)C2(F)C=C(C)C=C(C)C2)CC(C)=C1.
What is the InChIKey of 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is NEDHUSAJXTWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2S/c1-11-5-12(2)8-15(17,7-11)21(19,20)16(18)9-13(3)6-14(4)10-16/h5-7,9H,8,10H2,1-4H3.
What are the key properties of 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene?
5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 314.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 139694267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).