(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate

C13H7BrO5S2 — CID 3130151

IUPAC(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate
SMILESO=c1oc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2s1
InChIInChI=1S/C13H7BrO5S2/c14-8-1-4-10(5-2-8)21(16,17)19-9-3-6-11-12(7-9)20-13(15)18-11/h1-7H
InChIKeyKVLHSNIERNEPEQ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.38
Rot. Bonds3

About (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate

(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate (PubChem CID 3130151) has the molecular formula C13H7BrO5S2 and a molecular weight of 387.23 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate
PubChem CID3130151
Molecular FormulaC13H7BrO5S2
Molecular Weight387.23 g/mol
Exact Mass385.89
IUPAC Name(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate
SMILESO=c1oc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2s1
InChIInChI=1S/C13H7BrO5S2/c14-8-1-4-10(5-2-8)21(16,17)19-9-3-6-11-12(7-9)20-13(15)18-11/h1-7H
InChIKeyKVLHSNIERNEPEQ-UHFFFAOYSA-N
XLogP3.38
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate 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 (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate (CID 3130151) is (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate is O=c1oc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2s1.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate?
The InChIKey is KVLHSNIERNEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrO5S2/c14-8-1-4-10(5-2-8)21(16,17)19-9-3-6-11-12(7-9)20-13(15)18-11/h1-7H.
What are the key properties of (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate?
(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate has a molecular weight of 387.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate is sourced from PubChem (CID 3130151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).