1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene

C9H2Br3F7S — CID 91070363

IUPAC1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)Sc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H2Br3F7S/c10-3-1-4(11)6(5(12)2-3)20-9(18,19)7(13,14)8(15,16)17/h1-2H
InChIKeyACWMPPDKGDXBBQ-UHFFFAOYSA-N
MW514.88 g/mol
LogP6.86
Rot. Bonds3

About 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene

1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene (PubChem CID 91070363) has the molecular formula C9H2Br3F7S and a molecular weight of 514.88 g/mol. Its IUPAC name is 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
PubChem CID91070363
Molecular FormulaC9H2Br3F7S
Molecular Weight514.88 g/mol
Exact Mass511.73
IUPAC Name1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)Sc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H2Br3F7S/c10-3-1-4(11)6(5(12)2-3)20-9(18,19)7(13,14)8(15,16)17/h1-2H
InChIKeyACWMPPDKGDXBBQ-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 56.86
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 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
The IUPAC name of 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene (CID 91070363) is 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene.
What is the SMILES notation for 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
The canonical SMILES for 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene is FC(F)(F)C(F)(F)C(F)(F)Sc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
The InChIKey is ACWMPPDKGDXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Br3F7S/c10-3-1-4(11)6(5(12)2-3)20-9(18,19)7(13,14)8(15,16)17/h1-2H.
What are the key properties of 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene?
1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene has a molecular weight of 514.88 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene is sourced from PubChem (CID 91070363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).