bromozinc(1+);trifluoromethylsulfanylbenzene

C7H4BrF3SZn — CID 133144659

IUPACbromozinc(1+);trifluoromethylsulfanylbenzene
SMILESFC(F)(F)Sc1cc[c-]cc1.[Zn+]Br
InChIInChI=1S/C7H4F3S.BrH.Zn/c8-7(9,10)11-6-4-2-1-3-5-6;;/h2-5H;1H;/q-1;;+2/p-1
InChIKeyYJNVWTDGFDURHR-UHFFFAOYSA-M
MW322.46 g/mol
LogP3.94
Rot. Bonds1

About bromozinc(1+);trifluoromethylsulfanylbenzene

bromozinc(1+);trifluoromethylsulfanylbenzene (PubChem CID 133144659) has the molecular formula C7H4BrF3SZn and a molecular weight of 322.46 g/mol. Its IUPAC name is bromozinc(1+);trifluoromethylsulfanylbenzene.

Molecular Properties

Compound Namebromozinc(1+);trifluoromethylsulfanylbenzene
PubChem CID133144659
Molecular FormulaC7H4BrF3SZn
Molecular Weight322.46 g/mol
Exact Mass319.85
IUPAC Namebromozinc(1+);trifluoromethylsulfanylbenzene
SMILESFC(F)(F)Sc1cc[c-]cc1.[Zn+]Br
InChIInChI=1S/C7H4F3S.BrH.Zn/c8-7(9,10)11-6-4-2-1-3-5-6;;/h2-5H;1H;/q-1;;+2/p-1
InChIKeyYJNVWTDGFDURHR-UHFFFAOYSA-M
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);trifluoromethylsulfanylbenzene?
The IUPAC name of bromozinc(1+);trifluoromethylsulfanylbenzene (CID 133144659) is bromozinc(1+);trifluoromethylsulfanylbenzene.
What is the SMILES notation for bromozinc(1+);trifluoromethylsulfanylbenzene?
The canonical SMILES for bromozinc(1+);trifluoromethylsulfanylbenzene is FC(F)(F)Sc1cc[c-]cc1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);trifluoromethylsulfanylbenzene?
The InChIKey is YJNVWTDGFDURHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4F3S.BrH.Zn/c8-7(9,10)11-6-4-2-1-3-5-6;;/h2-5H;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);trifluoromethylsulfanylbenzene?
bromozinc(1+);trifluoromethylsulfanylbenzene has a molecular weight of 322.46 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);trifluoromethylsulfanylbenzene is sourced from PubChem (CID 133144659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).