ethyl 4-(3-bromophenyl)sulfonyloxybenzoate

C15H13BrO5S — CID 30326947

IUPACethyl 4-(3-bromophenyl)sulfonyloxybenzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H13BrO5S/c1-2-20-15(17)11-6-8-13(9-7-11)21-22(18,19)14-5-3-4-12(16)10-14/h3-10H,2H2,1H3
InChIKeyCMVQHCOBOXXCRR-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-(3-bromophenyl)sulfonyloxybenzoate

ethyl 4-(3-bromophenyl)sulfonyloxybenzoate (PubChem CID 30326947) has the molecular formula C15H13BrO5S and a molecular weight of 385.24 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)sulfonyloxybenzoate
PubChem CID30326947
Molecular FormulaC15H13BrO5S
Molecular Weight385.24 g/mol
Exact Mass383.97
IUPAC Nameethyl 4-(3-bromophenyl)sulfonyloxybenzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H13BrO5S/c1-2-20-15(17)11-6-8-13(9-7-11)21-22(18,19)14-5-3-4-12(16)10-14/h3-10H,2H2,1H3
InChIKeyCMVQHCOBOXXCRR-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
(4-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066756
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
methyl 3-bromobenzenesulfonate
CID 21222348
methyl 6-(3-bromophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845211
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)sulfonyloxybenzoate?
The IUPAC name of ethyl 4-(3-bromophenyl)sulfonyloxybenzoate (CID 30326947) is ethyl 4-(3-bromophenyl)sulfonyloxybenzoate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)sulfonyloxybenzoate?
The canonical SMILES for ethyl 4-(3-bromophenyl)sulfonyloxybenzoate is CCOC(=O)c1ccc(OS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of ethyl 4-(3-bromophenyl)sulfonyloxybenzoate?
The InChIKey is CMVQHCOBOXXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO5S/c1-2-20-15(17)11-6-8-13(9-7-11)21-22(18,19)14-5-3-4-12(16)10-14/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(3-bromophenyl)sulfonyloxybenzoate?
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate has a molecular weight of 385.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 30326947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).