5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C16H10F12O2S — CID 154375299

IUPAC5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=S(=O)(C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1)C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C16H10F12O2S/c17-13(18,19)9-3-1-5-11(7-9,15(23,24)25)31(29,30)12(16(26,27)28)6-2-4-10(8-12)14(20,21)22/h1-6H,7-8H2
InChIKeyZDLRERDAKHRJJZ-UHFFFAOYSA-N
MW494.30 g/mol
LogP5.90
Rot. Bonds2

About 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 154375299) has the molecular formula C16H10F12O2S and a molecular weight of 494.30 g/mol. Its IUPAC name is 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID154375299
Molecular FormulaC16H10F12O2S
Molecular Weight494.30 g/mol
Exact Mass494.02
IUPAC Name5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=S(=O)(C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1)C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C16H10F12O2S/c17-13(18,19)9-3-1-5-11(7-9,15(23,24)25)31(29,30)12(16(26,27)28)6-2-4-10(8-12)14(20,21)22/h1-6H,7-8H2
InChIKeyZDLRERDAKHRJJZ-UHFFFAOYSA-N
XLogP5.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.30
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-Difluorocyclohexa-1,5-dien-1-yl)sulfonyl-5,5-difluorocyclohexa-1,3-diene
CID 67573362
5-Fluoro-5-(1-fluoro-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,3-dimethylcyclohexa-1,3-diene
CID 139694267
5-Fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
CID 175262907
2,7-dimethyl-9-(trifluoromethylsulfonyl)-8aH-fluorene
CID 136023475
(3E)-3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(1,1,2,2,2-pentafluoroethylsulfonyl)methylidene]-2H-naphthalene
CID 136047662
5-(1,5-Dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-1,5-dimethylcyclohexa-1,3-diene
CID 163831893

Frequently Asked Questions

What is the IUPAC name of 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 154375299) is 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is O=S(=O)(C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1)C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZDLRERDAKHRJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F12O2S/c17-13(18,19)9-3-1-5-11(7-9,15(23,24)25)31(29,30)12(16(26,27)28)6-2-4-10(8-12)14(20,21)22/h1-6H,7-8H2.
What are the key properties of 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 494.30 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonyl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 154375299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).