6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one

C9H5BrF2O2S — CID 162780963

IUPAC6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)c2c1ccc(Br)c2C(F)F
InChIInChI=1S/C9H5BrF2O2S/c10-5-2-1-4-6(13)3-15(14)8(4)7(5)9(11)12/h1-2,9H,3H2
InChIKeyJMRUAGOMYQAOQT-UHFFFAOYSA-N
MW295.10 g/mol
LogP2.69
Rot. Bonds1

About 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one

6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one (PubChem CID 162780963) has the molecular formula C9H5BrF2O2S and a molecular weight of 295.10 g/mol. Its IUPAC name is 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
PubChem CID162780963
Molecular FormulaC9H5BrF2O2S
Molecular Weight295.10 g/mol
Exact Mass293.92
IUPAC Name6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)c2c1ccc(Br)c2C(F)F
InChIInChI=1S/C9H5BrF2O2S/c10-5-2-1-4-6(13)3-15(14)8(4)7(5)9(11)12/h1-2,9H,3H2
InChIKeyJMRUAGOMYQAOQT-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one (CID 162780963) is 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one is O=C1CS(=O)c2c1ccc(Br)c2C(F)F.
What is the InChIKey of 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
The InChIKey is JMRUAGOMYQAOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2O2S/c10-5-2-1-4-6(13)3-15(14)8(4)7(5)9(11)12/h1-2,9H,3H2.
What are the key properties of 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one?
6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one has a molecular weight of 295.10 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(difluoromethyl)-1-oxo-1-benzothiophen-3-one is sourced from PubChem (CID 162780963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).