1-bromo-2-(trifluoromethoxysulfanyl)benzene

C7H4BrF3OS — CID 141372094

IUPAC1-bromo-2-(trifluoromethoxysulfanyl)benzene
SMILESFC(F)(F)OSc1ccccc1Br
InChIInChI=1S/C7H4BrF3OS/c8-5-3-1-2-4-6(5)13-12-7(9,10)11/h1-4H
InChIKeyHEFSQKRDIVTWJW-UHFFFAOYSA-N
MW273.07 g/mol
LogP3.99
Rot. Bonds2

About 1-bromo-2-(trifluoromethoxysulfanyl)benzene

1-bromo-2-(trifluoromethoxysulfanyl)benzene (PubChem CID 141372094) has the molecular formula C7H4BrF3OS and a molecular weight of 273.07 g/mol. Its IUPAC name is 1-bromo-2-(trifluoromethoxysulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(trifluoromethoxysulfanyl)benzene
PubChem CID141372094
Molecular FormulaC7H4BrF3OS
Molecular Weight273.07 g/mol
Exact Mass271.91
IUPAC Name1-bromo-2-(trifluoromethoxysulfanyl)benzene
SMILESFC(F)(F)OSc1ccccc1Br
InChIInChI=1S/C7H4BrF3OS/c8-5-3-1-2-4-6(5)13-12-7(9,10)11/h1-4H
InChIKeyHEFSQKRDIVTWJW-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(trifluoromethoxysulfanyl)benzene?
The IUPAC name of 1-bromo-2-(trifluoromethoxysulfanyl)benzene (CID 141372094) is 1-bromo-2-(trifluoromethoxysulfanyl)benzene.
What is the SMILES notation for 1-bromo-2-(trifluoromethoxysulfanyl)benzene?
The canonical SMILES for 1-bromo-2-(trifluoromethoxysulfanyl)benzene is FC(F)(F)OSc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(trifluoromethoxysulfanyl)benzene?
The InChIKey is HEFSQKRDIVTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3OS/c8-5-3-1-2-4-6(5)13-12-7(9,10)11/h1-4H.
What are the key properties of 1-bromo-2-(trifluoromethoxysulfanyl)benzene?
1-bromo-2-(trifluoromethoxysulfanyl)benzene has a molecular weight of 273.07 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(trifluoromethoxysulfanyl)benzene is sourced from PubChem (CID 141372094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).