1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene

C11H8Br2F7IO2S — CID 173465193

IUPAC1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene
SMILESCC(I)C1(Br)C=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C11H8Br2F7IO2S/c1-5(21)8(13)3-6(12)2-7(4-8)24(22,23)11(19,20)9(14,15)10(16,17)18/h2,4-5H,3H2,1H3
InChIKeyXCGXVBPXYNBOHV-UHFFFAOYSA-N
MW623.95 g/mol
LogP5.72
Rot. Bonds4

About 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene

1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene (PubChem CID 173465193) has the molecular formula C11H8Br2F7IO2S and a molecular weight of 623.95 g/mol. Its IUPAC name is 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene
PubChem CID173465193
Molecular FormulaC11H8Br2F7IO2S
Molecular Weight623.95 g/mol
Exact Mass621.75
IUPAC Name1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene
SMILESCC(I)C1(Br)C=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C11H8Br2F7IO2S/c1-5(21)8(13)3-6(12)2-7(4-8)24(22,23)11(19,20)9(14,15)10(16,17)18/h2,4-5H,3H2,1H3
InChIKeyXCGXVBPXYNBOHV-UHFFFAOYSA-N
XLogP5.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.95
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene (CID 173465193) is 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene is CC(I)C1(Br)C=C(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1.
What is the InChIKey of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene?
The InChIKey is XCGXVBPXYNBOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F7IO2S/c1-5(21)8(13)3-6(12)2-7(4-8)24(22,23)11(19,20)9(14,15)10(16,17)18/h2,4-5H,3H2,1H3.
What are the key properties of 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene?
1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene has a molecular weight of 623.95 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-5-(1-iodoethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173465193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).