1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene

C12H12F2O2S — CID 143288947

IUPAC1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene
SMILESC=C(F)/C=C\C(=C)S(=O)(=O)C1=CC=C(F)CC1
InChIInChI=1S/C12H12F2O2S/c1-9(13)3-4-10(2)17(15,16)12-7-5-11(14)6-8-12/h3-5,7H,1-2,6,8H2/b4-3-
InChIKeyRBKSSARPNNUWNG-ARJAWSKDSA-N
MW258.29 g/mol
LogP3.49
Rot. Bonds4

About 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene

1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene (PubChem CID 143288947) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene
PubChem CID143288947
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC Name1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene
SMILESC=C(F)/C=C\C(=C)S(=O)(=O)C1=CC=C(F)CC1
InChIInChI=1S/C12H12F2O2S/c1-9(13)3-4-10(2)17(15,16)12-7-5-11(14)6-8-12/h3-5,7H,1-2,6,8H2/b4-3-
InChIKeyRBKSSARPNNUWNG-ARJAWSKDSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene
CID 123142155
2-(Trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 10976761
6-[Bromo(fluoro)methylidene]-1-[6-[bromo(fluoro)methylidene]cyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-1,3-diene
CID 53938423
2-(4,4-Difluorocyclohexa-1,5-dien-1-yl)sulfonyl-5,5-difluorocyclohexa-1,3-diene
CID 67573362
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
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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene (CID 143288947) is 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene is C=C(F)/C=C\C(=C)S(=O)(=O)C1=CC=C(F)CC1.
What is the InChIKey of 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene?
The InChIKey is RBKSSARPNNUWNG-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H12F2O2S/c1-9(13)3-4-10(2)17(15,16)12-7-5-11(14)6-8-12/h3-5,7H,1-2,6,8H2/b4-3-.
What are the key properties of 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene?
1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene has a molecular weight of 258.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 143288947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).