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

C13H13Br2F7O3S2 — CID 173465174

IUPAC1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
SMILESCCS(=O)(=O)C(C)C1(Br)C=C(S(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C13H13Br2F7O3S2/c1-3-27(24,25)7(2)10(15)5-8(14)4-9(6-10)26(23)13(21,22)11(16,17)12(18,19)20/h4,6-7H,3,5H2,1-2H3
InChIKeyNPNTYHQFTLUXFV-UHFFFAOYSA-N
MW574.17 g/mol
LogP5.05
Rot. Bonds6

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

1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene (PubChem CID 173465174) has the molecular formula C13H13Br2F7O3S2 and a molecular weight of 574.17 g/mol. Its IUPAC name is 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
PubChem CID173465174
Molecular FormulaC13H13Br2F7O3S2
Molecular Weight574.17 g/mol
Exact Mass571.86
IUPAC Name1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene
SMILESCCS(=O)(=O)C(C)C1(Br)C=C(S(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C13H13Br2F7O3S2/c1-3-27(24,25)7(2)10(15)5-8(14)4-9(6-10)26(23)13(21,22)11(16,17)12(18,19)20/h4,6-7H,3,5H2,1-2H3
InChIKeyNPNTYHQFTLUXFV-UHFFFAOYSA-N
XLogP5.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene (CID 173465174) is 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene is CCS(=O)(=O)C(C)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-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
The InChIKey is NPNTYHQFTLUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F7O3S2/c1-3-27(24,25)7(2)10(15)5-8(14)4-9(6-10)26(23)13(21,22)11(16,17)12(18,19)20/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene?
1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene has a molecular weight of 574.17 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-5-(1-ethylsulfonylethyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173465174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).