5-bromo-1,1-dioxo-1-benzothiophen-3-one

C8H5BrO3S — CID 90458902

IUPAC5-bromo-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C8H5BrO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3H,4H2
InChIKeyOSCAROHQYYOTHG-UHFFFAOYSA-N
MW261.10 g/mol
LogP1.42
Rot. Bonds

About 5-bromo-1,1-dioxo-1-benzothiophen-3-one

5-bromo-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 90458902) has the molecular formula C8H5BrO3S and a molecular weight of 261.10 g/mol. Its IUPAC name is 5-bromo-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name5-bromo-1,1-dioxo-1-benzothiophen-3-one
PubChem CID90458902
Molecular FormulaC8H5BrO3S
Molecular Weight261.10 g/mol
Exact Mass259.91
IUPAC Name5-bromo-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1CS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C8H5BrO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3H,4H2
InChIKeyOSCAROHQYYOTHG-UHFFFAOYSA-N
XLogP1.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of 5-bromo-1,1-dioxo-1-benzothiophen-3-one (CID 90458902) is 5-bromo-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for 5-bromo-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for 5-bromo-1,1-dioxo-1-benzothiophen-3-one is O=C1CS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is OSCAROHQYYOTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3H,4H2.
What are the key properties of 5-bromo-1,1-dioxo-1-benzothiophen-3-one?
5-bromo-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 261.10 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 90458902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).