4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene

C12H9Br2F9O2S — CID 173465177

IUPAC4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene
SMILESCCCC1(Br)C(F)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1F
InChIInChI=1S/C12H9Br2F9O2S/c1-2-3-9(14)7(15)5(13)4-6(8(9)16)26(24,25)12(22,23)10(17,18)11(19,20)21/h4,7H,2-3H2,1H3
InChIKeyCECJERSDEMAXMT-UHFFFAOYSA-N
MW548.06 g/mol
LogP5.94
Rot. Bonds5

About 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene

4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene (PubChem CID 173465177) has the molecular formula C12H9Br2F9O2S and a molecular weight of 548.06 g/mol. Its IUPAC name is 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene
PubChem CID173465177
Molecular FormulaC12H9Br2F9O2S
Molecular Weight548.06 g/mol
Exact Mass545.85
IUPAC Name4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene
SMILESCCCC1(Br)C(F)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1F
InChIInChI=1S/C12H9Br2F9O2S/c1-2-3-9(14)7(15)5(13)4-6(8(9)16)26(24,25)12(22,23)10(17,18)11(19,20)21/h4,7H,2-3H2,1H3
InChIKeyCECJERSDEMAXMT-UHFFFAOYSA-N
XLogP5.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene?
The IUPAC name of 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene (CID 173465177) is 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene.
What is the SMILES notation for 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene?
The canonical SMILES for 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene is CCCC1(Br)C(F)=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1F.
What is the InChIKey of 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene?
The InChIKey is CECJERSDEMAXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F9O2S/c1-2-3-9(14)7(15)5(13)4-6(8(9)16)26(24,25)12(22,23)10(17,18)11(19,20)21/h4,7H,2-3H2,1H3.
What are the key properties of 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene?
4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene has a molecular weight of 548.06 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-1,5-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-6-propylcyclohexa-1,3-diene is sourced from PubChem (CID 173465177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).