(4-bromophenyl) 4-methylsulfonylbenzoate

C14H11BrO4S — CID 26096451

IUPAC(4-bromophenyl) 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H11BrO4S/c1-20(17,18)13-8-2-10(3-9-13)14(16)19-12-6-4-11(15)5-7-12/h2-9H,1H3
InChIKeyWDGLAFPKKQQCOZ-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.07
Rot. Bonds3

About (4-bromophenyl) 4-methylsulfonylbenzoate

(4-bromophenyl) 4-methylsulfonylbenzoate (PubChem CID 26096451) has the molecular formula C14H11BrO4S and a molecular weight of 355.21 g/mol. Its IUPAC name is (4-bromophenyl) 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromophenyl) 4-methylsulfonylbenzoate
PubChem CID26096451
Molecular FormulaC14H11BrO4S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name(4-bromophenyl) 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H11BrO4S/c1-20(17,18)13-8-2-10(3-9-13)14(16)19-12-6-4-11(15)5-7-12/h2-9H,1H3
InChIKeyWDGLAFPKKQQCOZ-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
(4-methylsulfonylphenyl) 2-(4-methoxyphenyl)-2-oxoacetate
CID 58981556
(4-methylsulfonylphenyl) prop-2-enoate
CID 89374754
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-methylsulfonylbenzoate?
The IUPAC name of (4-bromophenyl) 4-methylsulfonylbenzoate (CID 26096451) is (4-bromophenyl) 4-methylsulfonylbenzoate.
What is the SMILES notation for (4-bromophenyl) 4-methylsulfonylbenzoate?
The canonical SMILES for (4-bromophenyl) 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl) 4-methylsulfonylbenzoate?
The InChIKey is WDGLAFPKKQQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4S/c1-20(17,18)13-8-2-10(3-9-13)14(16)19-12-6-4-11(15)5-7-12/h2-9H,1H3.
What are the key properties of (4-bromophenyl) 4-methylsulfonylbenzoate?
(4-bromophenyl) 4-methylsulfonylbenzoate has a molecular weight of 355.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-methylsulfonylbenzoate is sourced from PubChem (CID 26096451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).