1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene

C15H6Br3F7S — CID 173059724

IUPAC1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)Sc1cc(Br)cc(Br)c1-c1ccccc1Br
InChIInChI=1S/C15H6Br3F7S/c16-7-5-10(18)12(8-3-1-2-4-9(8)17)11(6-7)26-15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyPVQYAVBRBLMSCZ-UHFFFAOYSA-N
MW590.98 g/mol
LogP8.52
Rot. Bonds4

About 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene

1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene (PubChem CID 173059724) has the molecular formula C15H6Br3F7S and a molecular weight of 590.98 g/mol. Its IUPAC name is 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
PubChem CID173059724
Molecular FormulaC15H6Br3F7S
Molecular Weight590.98 g/mol
Exact Mass587.76
IUPAC Name1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)Sc1cc(Br)cc(Br)c1-c1ccccc1Br
InChIInChI=1S/C15H6Br3F7S/c16-7-5-10(18)12(8-3-1-2-4-9(8)17)11(6-7)26-15(24,25)13(19,20)14(21,22)23/h1-6H
InChIKeyPVQYAVBRBLMSCZ-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzene
CID 173059734
1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
CID 91070363
1-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-phenylbenzene
CID 15655347
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173054680
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
CID 173059309
1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene
CID 173059346
1,5-dibromo-2-(3-fluorophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)benzene
CID 173059611
1,3-dibromo-5-(1,1,2,2,2-pentafluoroethylsulfanyl)benzene
CID 91360120
1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene
CID 156635411
1-bromo-4-(trifluoromethylsulfanyl)naphthalene
CID 162538885
2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
CID 87233707
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798669

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
The IUPAC name of 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene (CID 173059724) is 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
The canonical SMILES for 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene is FC(F)(F)C(F)(F)C(F)(F)Sc1cc(Br)cc(Br)c1-c1ccccc1Br.
What is the InChIKey of 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
The InChIKey is PVQYAVBRBLMSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br3F7S/c16-7-5-10(18)12(8-3-1-2-4-9(8)17)11(6-7)26-15(24,25)13(19,20)14(21,22)23/h1-6H.
What are the key properties of 1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
1,5-dibromo-2-(2-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene has a molecular weight of 590.98 g/mol, XLogP of 8.52, 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-bromophenyl)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene is sourced from PubChem (CID 173059724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).