benzyl 4-(4-bromophenyl)sulfonyloxybenzoate

C20H15BrO5S — CID 2296255

IUPACbenzyl 4-(4-bromophenyl)sulfonyloxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15BrO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyGKAOFIMMHHMROE-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.57
Rot. Bonds6

About benzyl 4-(4-bromophenyl)sulfonyloxybenzoate

benzyl 4-(4-bromophenyl)sulfonyloxybenzoate (PubChem CID 2296255) has the molecular formula C20H15BrO5S and a molecular weight of 447.31 g/mol. Its IUPAC name is benzyl 4-(4-bromophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(4-bromophenyl)sulfonyloxybenzoate
PubChem CID2296255
Molecular FormulaC20H15BrO5S
Molecular Weight447.31 g/mol
Exact Mass445.98
IUPAC Namebenzyl 4-(4-bromophenyl)sulfonyloxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15BrO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyGKAOFIMMHHMROE-UHFFFAOYSA-N
XLogP4.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 4-(4-bromophenyl)sulfonyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-bromobenzoate
CID 603177
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
(4-bromophenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670152
benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
CID 139016034
benzyl benzoate
CID 2345
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
CID 171699249
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
CID 166397408
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 4-[1,4-dioxo-3-(4-phenylmethoxycarbonylphenoxy)naphthalen-2-yl]oxybenzoate
CID 58676176

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-bromophenyl)sulfonyloxybenzoate?
The IUPAC name of benzyl 4-(4-bromophenyl)sulfonyloxybenzoate (CID 2296255) is benzyl 4-(4-bromophenyl)sulfonyloxybenzoate.
What is the SMILES notation for benzyl 4-(4-bromophenyl)sulfonyloxybenzoate?
The canonical SMILES for benzyl 4-(4-bromophenyl)sulfonyloxybenzoate is O=C(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of benzyl 4-(4-bromophenyl)sulfonyloxybenzoate?
The InChIKey is GKAOFIMMHHMROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO5S/c21-17-8-12-19(13-9-17)27(23,24)26-18-10-6-16(7-11-18)20(22)25-14-15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of benzyl 4-(4-bromophenyl)sulfonyloxybenzoate?
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate has a molecular weight of 447.31 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-bromophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).