[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate

C15H10Br4O5S — CID 59745424

IUPAC[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
SMILESCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OC(C)=O)c(Br)c2)cc1Br
InChIInChI=1S/C15H10Br4O5S/c1-7(20)24-15-12(18)5-9(6-13(15)19)25(21,22)8-3-10(16)14(23-2)11(17)4-8/h3-6H,1-2H3
InChIKeyDDUCYHMMZCVHGN-UHFFFAOYSA-N
MW621.92 g/mol
LogP5.50
Rot. Bonds4

About [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate

[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate (PubChem CID 59745424) has the molecular formula C15H10Br4O5S and a molecular weight of 621.92 g/mol. Its IUPAC name is [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate.

Molecular Properties

Compound Name[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
PubChem CID59745424
Molecular FormulaC15H10Br4O5S
Molecular Weight621.92 g/mol
Exact Mass617.70
IUPAC Name[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate
SMILESCOc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OC(C)=O)c(Br)c2)cc1Br
InChIInChI=1S/C15H10Br4O5S/c1-7(20)24-15-12(18)5-9(6-13(15)19)25(21,22)8-3-10(16)14(23-2)11(17)4-8/h3-6H,1-2H3
InChIKeyDDUCYHMMZCVHGN-UHFFFAOYSA-N
XLogP5.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-5-[3,5-dibromo-4-(trideuteriomethoxy)phenyl]sulfonyl-2-(trideuteriomethoxy)benzene
CID 169446885
(2,6-dibromo-4-hydroxyphenyl) acetate
CID 70199950
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
3-[2,6-dibromo-4-[3,5-dibromo-4-(2-carboxyethoxy)phenyl]sulfonylphenoxy]propanoic acid
CID 101288486
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147
[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
CID 170874264
1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one
CID 144573982
2-(3,5-dibromo-4-methoxyphenyl)acetyl chloride
CID 18184515
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate?
The IUPAC name of [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate (CID 59745424) is [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate.
What is the SMILES notation for [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate?
The canonical SMILES for [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate is COc1c(Br)cc(S(=O)(=O)c2cc(Br)c(OC(C)=O)c(Br)c2)cc1Br.
What is the InChIKey of [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate?
The InChIKey is DDUCYHMMZCVHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br4O5S/c1-7(20)24-15-12(18)5-9(6-13(15)19)25(21,22)8-3-10(16)14(23-2)11(17)4-8/h3-6H,1-2H3.
What are the key properties of [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate?
[2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate has a molecular weight of 621.92 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(3,5-dibromo-4-methoxyphenyl)sulfonylphenyl] acetate is sourced from PubChem (CID 59745424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).