1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

C15H5Br2F9O2S — CID 173059430

IUPAC1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1-c1ccc(F)cc1F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5Br2F9O2S/c16-6-3-9(17)12(8-2-1-7(18)5-10(8)19)11(4-6)29(27,28)15(25,26)13(20,21)14(22,23)24/h1-5H
InChIKeyFSHDMRKRAMVTEY-UHFFFAOYSA-N
MW580.06 g/mol
LogP6.72
Rot. Bonds4

About 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (PubChem CID 173059430) has the molecular formula C15H5Br2F9O2S and a molecular weight of 580.06 g/mol. Its IUPAC name is 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
PubChem CID173059430
Molecular FormulaC15H5Br2F9O2S
Molecular Weight580.06 g/mol
Exact Mass577.82
IUPAC Name1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1cc(Br)cc(Br)c1-c1ccc(F)cc1F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H5Br2F9O2S/c16-6-3-9(17)12(8-2-1-7(18)5-10(8)19)11(4-6)29(27,28)15(25,26)13(20,21)14(22,23)24/h1-5H
InChIKeyFSHDMRKRAMVTEY-UHFFFAOYSA-N
XLogP6.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.06
LogP ≤ 56.72
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-(2,4-difluorophenyl)-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

Related Compounds

1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
CID 173059309
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 173059734
1-[2-(2,4-difluorophenyl)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfinyl-2,4-difluorobenzene
CID 130316906
4-bromo-2-fluoro-1-(trifluoromethylsulfonyl)benzene
CID 86725083
2,4-difluorobenzenesulfonyl fluoride
CID 10867234
1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
CID 173059611
1,5-dibromo-2-(4-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 173054838
N-(2-bromo-4-fluorophenyl)-2,4-difluorobenzenesulfonamide
CID 43328562
3-bromo-5-(2,4-difluorophenyl)benzonitrile
CID 171663295
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)aniline
CID 23123884
1-bromo-4-tert-butylsulfonyl-2,5-difluorobenzene
CID 123874974

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (CID 173059430) is 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is O=S(=O)(c1cc(Br)cc(Br)c1-c1ccc(F)cc1F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The InChIKey is FSHDMRKRAMVTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Br2F9O2S/c16-6-3-9(17)12(8-2-1-7(18)5-10(8)19)11(4-6)29(27,28)15(25,26)13(20,21)14(22,23)24/h1-5H.
What are the key properties of 1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
1,5-dibromo-2-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene has a molecular weight of 580.06 g/mol, XLogP of 6.72, 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-(2,4-difluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is sourced from PubChem (CID 173059430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).