7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane

C13H14Br2O2S — CID 4585569

IUPAC7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
SMILESO=S(=O)(c1ccccc1)C1C2CCCC1C2(Br)Br
InChIInChI=1S/C13H14Br2O2S/c14-13(15)10-7-4-8-11(13)12(10)18(16,17)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2
InChIKeyIIAPSHKZISHKOG-UHFFFAOYSA-N
MW394.13 g/mol
LogP3.74
Rot. Bonds2

About 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane

7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane (PubChem CID 4585569) has the molecular formula C13H14Br2O2S and a molecular weight of 394.13 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
PubChem CID4585569
Molecular FormulaC13H14Br2O2S
Molecular Weight394.13 g/mol
Exact Mass391.91
IUPAC Name7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
SMILESO=S(=O)(c1ccccc1)C1C2CCCC1C2(Br)Br
InChIInChI=1S/C13H14Br2O2S/c14-13(15)10-7-4-8-11(13)12(10)18(16,17)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2
InChIKeyIIAPSHKZISHKOG-UHFFFAOYSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane 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-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane?
The IUPAC name of 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane (CID 4585569) is 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane.
What is the SMILES notation for 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane?
The canonical SMILES for 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane is O=S(=O)(c1ccccc1)C1C2CCCC1C2(Br)Br.
What is the InChIKey of 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane?
The InChIKey is IIAPSHKZISHKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O2S/c14-13(15)10-7-4-8-11(13)12(10)18(16,17)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2.
What are the key properties of 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane?
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane has a molecular weight of 394.13 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane is sourced from PubChem (CID 4585569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).