1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

C15H6Br2F8O2S — CID 173059309

IUPAC1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1-c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2F8O2S/c16-7-5-9(17)12(8-3-1-2-4-10(8)18)11(6-7)28(26,27)15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyBCKMRXNGGARPJZ-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.58
Rot. Bonds4

About 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (PubChem CID 173059309) has the molecular formula C15H6Br2F8O2S and a molecular weight of 562.07 g/mol. Its IUPAC name is 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
PubChem CID173059309
Molecular FormulaC15H6Br2F8O2S
Molecular Weight562.07 g/mol
Exact Mass559.83
IUPAC Name1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1-c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H6Br2F8O2S/c16-7-5-9(17)12(8-3-1-2-4-10(8)18)11(6-7)28(26,27)15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyBCKMRXNGGARPJZ-UHFFFAOYSA-N
XLogP6.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (CID 173059309) is 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is O=S(=O)(c1cc(Br)cc(Br)c1-c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The InChIKey is BCKMRXNGGARPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2F8O2S/c16-7-5-9(17)12(8-3-1-2-4-10(8)18)11(6-7)28(26,27)15(24,25)13(19,20)14(21,22)23/h1-6H.
What are the key properties of 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene has a molecular weight of 562.07 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is sourced from PubChem (CID 173059309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).