1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene

C19H9Br3F6S3 — CID 161291916

IUPAC1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene
SMILESFc1c(Br)cccc1SC(F)(F)F.Fc1c(Br)cccc1SSc1cccc(Br)c1F
InChIInChI=1S/C12H6Br2F2S2.C7H3BrF4S/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16;8-4-2-1-3-5(6(4)9)13-7(10,11)12/h1-6H;1-3H
InChIKeyVGLQQKAOXUVVMQ-UHFFFAOYSA-N
MW687.18 g/mol
LogP10.49
Rot. Bonds4

About 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene

1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene (PubChem CID 161291916) has the molecular formula C19H9Br3F6S3 and a molecular weight of 687.18 g/mol. Its IUPAC name is 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene
PubChem CID161291916
Molecular FormulaC19H9Br3F6S3
Molecular Weight687.18 g/mol
Exact Mass683.73
IUPAC Name1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene
SMILESFc1c(Br)cccc1SC(F)(F)F.Fc1c(Br)cccc1SSc1cccc(Br)c1F
InChIInChI=1S/C12H6Br2F2S2.C7H3BrF4S/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16;8-4-2-1-3-5(6(4)9)13-7(10,11)12/h1-6H;1-3H
InChIKeyVGLQQKAOXUVVMQ-UHFFFAOYSA-N
XLogP10.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.18
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene (CID 161291916) is 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene is Fc1c(Br)cccc1SC(F)(F)F.Fc1c(Br)cccc1SSc1cccc(Br)c1F.
What is the InChIKey of 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is VGLQQKAOXUVVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2F2S2.C7H3BrF4S/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16;8-4-2-1-3-5(6(4)9)13-7(10,11)12/h1-6H;1-3H.
What are the key properties of 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene?
1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 687.18 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-bromo-2-fluorophenyl)disulfanyl]-2-fluorobenzene;1-bromo-2-fluoro-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 161291916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).