2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate

C13H4Br5O5S- — CID 156666413

IUPAC2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c(Br)c1Br)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H5Br5O5S/c14-5-3-6(15)10(7(16)4-5)13(19)23-8-1-2-9(24(20,21)22)12(18)11(8)17/h1-4H,(H,20,21,22)/p-1
InChIKeyZJFNYUGGNJLECP-UHFFFAOYSA-M
MW671.76 g/mol
LogP5.62
Rot. Bonds3

About 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate

2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate (PubChem CID 156666413) has the molecular formula C13H4Br5O5S- and a molecular weight of 671.76 g/mol. Its IUPAC name is 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
PubChem CID156666413
Molecular FormulaC13H4Br5O5S-
Molecular Weight671.76 g/mol
Exact Mass666.57
IUPAC Name2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])c(Br)c1Br)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H5Br5O5S/c14-5-3-6(15)10(7(16)4-5)13(19)23-8-1-2-9(24(20,21)22)12(18)11(8)17/h1-4H,(H,20,21,22)/p-1
InChIKeyZJFNYUGGNJLECP-UHFFFAOYSA-M
XLogP5.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666384
2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate
CID 176596839
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
CID 176596832
2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744
4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666365
2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
CID 176596733
2,5-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666251
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
sodium 2,3,4,5-tetrabromobenzenesulfonate
CID 89051956
2,5-dibromobenzenesulfonate
CID 5251665
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate (CID 156666413) is 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])c(Br)c1Br)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
The InChIKey is ZJFNYUGGNJLECP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H5Br5O5S/c14-5-3-6(15)10(7(16)4-5)13(19)23-8-1-2-9(24(20,21)22)12(18)11(8)17/h1-4H,(H,20,21,22)/p-1.
What are the key properties of 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate has a molecular weight of 671.76 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 156666413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).