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

C15H8Br2ClF7O2S — CID 173059422

IUPAC1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene
SMILESO=S(=O)(C1=CC(Br)(c2ccccc2Cl)CC(Br)=C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H8Br2ClF7O2S/c16-8-5-9(7-12(17,6-8)10-3-1-2-4-11(10)18)28(26,27)15(24,25)13(19,20)14(21,22)23/h1-5,7H,6H2
InChIKeyZRKPWCIZCUNSBX-UHFFFAOYSA-N
MW580.54 g/mol
LogP6.70
Rot. Bonds4

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

1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene (PubChem CID 173059422) has the molecular formula C15H8Br2ClF7O2S and a molecular weight of 580.54 g/mol. Its IUPAC name is 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene
PubChem CID173059422
Molecular FormulaC15H8Br2ClF7O2S
Molecular Weight580.54 g/mol
Exact Mass577.82
IUPAC Name1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene
SMILESO=S(=O)(C1=CC(Br)(c2ccccc2Cl)CC(Br)=C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H8Br2ClF7O2S/c16-8-5-9(7-12(17,6-8)10-3-1-2-4-11(10)18)28(26,27)15(24,25)13(19,20)14(21,22)23/h1-5,7H,6H2
InChIKeyZRKPWCIZCUNSBX-UHFFFAOYSA-N
XLogP6.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 56.70
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 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene (CID 173059422) is 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene is O=S(=O)(C1=CC(Br)(c2ccccc2Cl)CC(Br)=C1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is ZRKPWCIZCUNSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2ClF7O2S/c16-8-5-9(7-12(17,6-8)10-3-1-2-4-11(10)18)28(26,27)15(24,25)13(19,20)14(21,22)23/h1-5,7H,6H2.
What are the key properties of 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene?
1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 580.54 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-5-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173059422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).