1,4-bis(2-bromoethylsulfonylmethyl)benzene

C12H16Br2O4S2 — CID 66588969

IUPAC1,4-bis(2-bromoethylsulfonylmethyl)benzene
SMILESO=S(=O)(CCBr)Cc1ccc(CS(=O)(=O)CCBr)cc1
InChIInChI=1S/C12H16Br2O4S2/c13-5-7-19(15,16)9-11-1-2-12(4-3-11)10-20(17,18)8-6-14/h1-4H,5-10H2
InChIKeySDFBTWSRENYKSW-UHFFFAOYSA-N
MW448.20 g/mol
LogP2.31
Rot. Bonds8

About 1,4-bis(2-bromoethylsulfonylmethyl)benzene

1,4-bis(2-bromoethylsulfonylmethyl)benzene (PubChem CID 66588969) has the molecular formula C12H16Br2O4S2 and a molecular weight of 448.20 g/mol. Its IUPAC name is 1,4-bis(2-bromoethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,4-bis(2-bromoethylsulfonylmethyl)benzene
PubChem CID66588969
Molecular FormulaC12H16Br2O4S2
Molecular Weight448.20 g/mol
Exact Mass445.89
IUPAC Name1,4-bis(2-bromoethylsulfonylmethyl)benzene
SMILESO=S(=O)(CCBr)Cc1ccc(CS(=O)(=O)CCBr)cc1
InChIInChI=1S/C12H16Br2O4S2/c13-5-7-19(15,16)9-11-1-2-12(4-3-11)10-20(17,18)8-6-14/h1-4H,5-10H2
InChIKeySDFBTWSRENYKSW-UHFFFAOYSA-N
XLogP2.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-bis(2-bromoethylsulfonylmethyl)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 1,4-bis(2-bromoethylsulfonylmethyl)benzene?
The IUPAC name of 1,4-bis(2-bromoethylsulfonylmethyl)benzene (CID 66588969) is 1,4-bis(2-bromoethylsulfonylmethyl)benzene.
What is the SMILES notation for 1,4-bis(2-bromoethylsulfonylmethyl)benzene?
The canonical SMILES for 1,4-bis(2-bromoethylsulfonylmethyl)benzene is O=S(=O)(CCBr)Cc1ccc(CS(=O)(=O)CCBr)cc1.
What is the InChIKey of 1,4-bis(2-bromoethylsulfonylmethyl)benzene?
The InChIKey is SDFBTWSRENYKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O4S2/c13-5-7-19(15,16)9-11-1-2-12(4-3-11)10-20(17,18)8-6-14/h1-4H,5-10H2.
What are the key properties of 1,4-bis(2-bromoethylsulfonylmethyl)benzene?
1,4-bis(2-bromoethylsulfonylmethyl)benzene has a molecular weight of 448.20 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-bromoethylsulfonylmethyl)benzene is sourced from PubChem (CID 66588969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).