7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one

C13H7BrO3S — CID 759496

IUPAC7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccc(Br)cc3)cc(O)cc2s1
InChIInChI=1S/C13H7BrO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
InChIKeyCQRIOEIVAKXNPL-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.99
Rot. Bonds1

About 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one

7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 759496) has the molecular formula C13H7BrO3S and a molecular weight of 323.17 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID759496
Molecular FormulaC13H7BrO3S
Molecular Weight323.17 g/mol
Exact Mass321.93
IUPAC Name7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccc(Br)cc3)cc(O)cc2s1
InChIInChI=1S/C13H7BrO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
InChIKeyCQRIOEIVAKXNPL-UHFFFAOYSA-N
XLogP3.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

Analyze 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 759496) is 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is O=c1oc2c(-c3ccc(Br)cc3)cc(O)cc2s1.
What is the InChIKey of 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is CQRIOEIVAKXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrO3S/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H.
What are the key properties of 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 323.17 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 759496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).