4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid

C13H7Br3O5S — CID 156666365

IUPAC4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C13H7Br3O5S/c14-7-5-10(12(16)11(15)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h1-6H,(H,18,19,20)
InChIKeyOJRGVCSRUOBHOW-UHFFFAOYSA-N
MW514.97 g/mol
LogP4.44
Rot. Bonds3

About 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid

4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid (PubChem CID 156666365) has the molecular formula C13H7Br3O5S and a molecular weight of 514.97 g/mol. Its IUPAC name is 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
PubChem CID156666365
Molecular FormulaC13H7Br3O5S
Molecular Weight514.97 g/mol
Exact Mass511.76
IUPAC Name4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C13H7Br3O5S/c14-7-5-10(12(16)11(15)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h1-6H,(H,18,19,20)
InChIKeyOJRGVCSRUOBHOW-UHFFFAOYSA-N
XLogP4.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666251
2,3-dimethyl-4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid
CID 156666384
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
4-(2-propylbenzoyl)oxybenzenesulfonic acid
CID 56636055
ethyl 2,3,5-tribromobenzoate
CID 112694304
(4-methoxyphenyl) 2,5-dibromobenzoate
CID 990766
1-bromo-3-(2,3,5-tribromobenzoyl)oxypropane-2-sulfonate
CID 156666448
4-bromobenzenesulfonic acid;indigane
CID 173230394
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
CID 176596832
CID 131871996
CID 131871996

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid (CID 156666365) is 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)c1cc(Br)cc(Br)c1Br.
What is the InChIKey of 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
The InChIKey is OJRGVCSRUOBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3O5S/c14-7-5-10(12(16)11(15)6-7)13(17)21-8-1-3-9(4-2-8)22(18,19)20/h1-6H,(H,18,19,20).
What are the key properties of 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid?
4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid has a molecular weight of 514.97 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5-tribromobenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 156666365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).