1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene

C15H6Br2ClF7OS — CID 173059844

IUPAC1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(Br)c1-c1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2ClF7OS/c16-7-5-9(17)12(8-3-1-2-4-10(8)18)11(6-7)27(26)15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyZTGHESRJKCJQSC-UHFFFAOYSA-N
MW562.53 g/mol
LogP7.43
Rot. Bonds4

About 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene

1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene (PubChem CID 173059844) has the molecular formula C15H6Br2ClF7OS and a molecular weight of 562.53 g/mol. Its IUPAC name is 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
PubChem CID173059844
Molecular FormulaC15H6Br2ClF7OS
Molecular Weight562.53 g/mol
Exact Mass559.81
IUPAC Name1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
SMILESO=S(c1cc(Br)cc(Br)c1-c1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2ClF7OS/c16-7-5-9(17)12(8-3-1-2-4-10(8)18)11(6-7)27(26)15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyZTGHESRJKCJQSC-UHFFFAOYSA-N
XLogP7.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene (CID 173059844) is 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene is O=S(c1cc(Br)cc(Br)c1-c1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
The InChIKey is ZTGHESRJKCJQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2ClF7OS/c16-7-5-9(17)12(8-3-1-2-4-10(8)18)11(6-7)27(26)15(24,25)13(19,20)14(21,22)23/h1-6H.
What are the key properties of 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene?
1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene has a molecular weight of 562.53 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(2-chlorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene is sourced from PubChem (CID 173059844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).