(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate

C17H13BrO4S — CID 132518621

IUPAC(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(Br)cc3c2C2C=CC3O2)cc1
InChIInChI=1S/C17H13BrO4S/c1-10-2-4-12(5-3-10)23(19,20)22-16-9-11(18)8-13-14-6-7-15(21-14)17(13)16/h2-9,14-15H,1H3
InChIKeyGBPSVCJEOWGHSS-UHFFFAOYSA-N
MW393.26 g/mol
LogP4.21
Rot. Bonds3

About (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate

(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate (PubChem CID 132518621) has the molecular formula C17H13BrO4S and a molecular weight of 393.26 g/mol. Its IUPAC name is (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate
PubChem CID132518621
Molecular FormulaC17H13BrO4S
Molecular Weight393.26 g/mol
Exact Mass391.97
IUPAC Name(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(Br)cc3c2C2C=CC3O2)cc1
InChIInChI=1S/C17H13BrO4S/c1-10-2-4-12(5-3-10)23(19,20)22-16-9-11(18)8-13-14-6-7-15(21-14)17(13)16/h2-9,14-15H,1H3
InChIKeyGBPSVCJEOWGHSS-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate 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 (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate (CID 132518621) is (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(Br)cc3c2C2C=CC3O2)cc1.
What is the InChIKey of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate?
The InChIKey is GBPSVCJEOWGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4S/c1-10-2-4-12(5-3-10)23(19,20)22-16-9-11(18)8-13-14-6-7-15(21-14)17(13)16/h2-9,14-15H,1H3.
What are the key properties of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate?
(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate has a molecular weight of 393.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 132518621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).