[bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene

C14H12Br2O2S — CID 86178978

IUPAC[bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene
SMILESO=S(=O)(C(Br)c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C14H12Br2O2S/c15-13(11-7-3-1-4-8-11)19(17,18)14(16)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeySSUJZTMQDMLCDT-UHFFFAOYSA-N
MW404.12 g/mol
LogP4.59
Rot. Bonds4

About [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene

[bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene (PubChem CID 86178978) has the molecular formula C14H12Br2O2S and a molecular weight of 404.12 g/mol. Its IUPAC name is [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name[bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene
PubChem CID86178978
Molecular FormulaC14H12Br2O2S
Molecular Weight404.12 g/mol
Exact Mass401.89
IUPAC Name[bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene
SMILESO=S(=O)(C(Br)c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C14H12Br2O2S/c15-13(11-7-3-1-4-8-11)19(17,18)14(16)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeySSUJZTMQDMLCDT-UHFFFAOYSA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.12
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene 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 [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene?
The IUPAC name of [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene (CID 86178978) is [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene.
What is the SMILES notation for [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene?
The canonical SMILES for [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene is O=S(=O)(C(Br)c1ccccc1)C(Br)c1ccccc1.
What is the InChIKey of [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene?
The InChIKey is SSUJZTMQDMLCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O2S/c15-13(11-7-3-1-4-8-11)19(17,18)14(16)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene?
[bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene has a molecular weight of 404.12 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-[bromo(phenyl)methyl]sulfonylmethyl]benzene is sourced from PubChem (CID 86178978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).