methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate

C15H12Br2O6S — CID 55907203

IUPACmethyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C15H12Br2O6S/c1-21-10-4-5-11(15(18)22-2)13(8-10)23-24(19,20)14-6-3-9(16)7-12(14)17/h3-8H,1-2H3
InChIKeyHCIRAZWBGRDOOV-UHFFFAOYSA-N
MW480.13 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate

methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate (PubChem CID 55907203) has the molecular formula C15H12Br2O6S and a molecular weight of 480.13 g/mol. Its IUPAC name is methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate
PubChem CID55907203
Molecular FormulaC15H12Br2O6S
Molecular Weight480.13 g/mol
Exact Mass477.87
IUPAC Namemethyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C15H12Br2O6S/c1-21-10-4-5-11(15(18)22-2)13(8-10)23-24(19,20)14-6-3-9(16)7-12(14)17/h3-8H,1-2H3
InChIKeyHCIRAZWBGRDOOV-UHFFFAOYSA-N
XLogP3.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.13
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
CID 32940063
methyl 2-[(2-bromo-4,5-dimethoxyphenyl)methoxy]-4-methoxybenzoate
CID 16563809
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
methyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-methoxybenzoate
CID 25045124
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate
CID 56579059
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate?
The IUPAC name of methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate (CID 55907203) is methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate.
What is the SMILES notation for methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate?
The canonical SMILES for methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1OS(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate?
The InChIKey is HCIRAZWBGRDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O6S/c1-21-10-4-5-11(15(18)22-2)13(8-10)23-24(19,20)14-6-3-9(16)7-12(14)17/h3-8H,1-2H3.
What are the key properties of methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate?
methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate has a molecular weight of 480.13 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate is sourced from PubChem (CID 55907203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).