1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene

C11H8Br2F8OS — CID 173465175

IUPAC1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
SMILESCC(F)C1(Br)C=C(S(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C11H8Br2F8OS/c1-5(14)8(13)3-6(12)2-7(4-8)23(22)11(20,21)9(15,16)10(17,18)19/h2,4-5H,3H2,1H3
InChIKeyALUYZEQYJFJTEA-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.58
Rot. Bonds4

About 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene

1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene (PubChem CID 173465175) has the molecular formula C11H8Br2F8OS and a molecular weight of 500.04 g/mol. Its IUPAC name is 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
PubChem CID173465175
Molecular FormulaC11H8Br2F8OS
Molecular Weight500.04 g/mol
Exact Mass497.85
IUPAC Name1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
SMILESCC(F)C1(Br)C=C(S(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C11H8Br2F8OS/c1-5(14)8(13)3-6(12)2-7(4-8)23(22)11(20,21)9(15,16)10(17,18)19/h2,4-5H,3H2,1H3
InChIKeyALUYZEQYJFJTEA-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene (CID 173465175) is 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene is CC(F)C1(Br)C=C(S(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1.
What is the InChIKey of 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
The InChIKey is ALUYZEQYJFJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F8OS/c1-5(14)8(13)3-6(12)2-7(4-8)23(22)11(20,21)9(15,16)10(17,18)19/h2,4-5H,3H2,1H3.
What are the key properties of 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene has a molecular weight of 500.04 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-5-(1-fluoroethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173465175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).