1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene

C12H4BrF13S — CID 156635411

IUPAC1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccc(Br)cc1
InChIInChI=1S/C12H4BrF13S/c13-5-1-3-6(4-2-5)27-12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKeyJMTKXDHOWANQBM-UHFFFAOYSA-N
MW507.11 g/mol
LogP7.24
Rot. Bonds6

About 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene

1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene (PubChem CID 156635411) has the molecular formula C12H4BrF13S and a molecular weight of 507.11 g/mol. Its IUPAC name is 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene
PubChem CID156635411
Molecular FormulaC12H4BrF13S
Molecular Weight507.11 g/mol
Exact Mass505.90
IUPAC Name1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccc(Br)cc1
InChIInChI=1S/C12H4BrF13S/c13-5-1-3-6(4-2-5)27-12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKeyJMTKXDHOWANQBM-UHFFFAOYSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.11
LogP ≤ 57.24
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

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cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate
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1-(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanyl-4-methylbenzene
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(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanylbenzene
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1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
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CID 91150965
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156765452
1,3,5-tribromo-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)benzene
CID 91070363
1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene?
The IUPAC name of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene (CID 156635411) is 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene?
The canonical SMILES for 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene?
The InChIKey is JMTKXDHOWANQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrF13S/c13-5-1-3-6(4-2-5)27-12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H.
What are the key properties of 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene?
1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene has a molecular weight of 507.11 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene is sourced from PubChem (CID 156635411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).