4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C13H3Br2F4O5S- — CID 176596711

IUPAC4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(Br)cc1Br
InChIInChI=1S/C13H4Br2F4O5S/c14-4-1-2-5(6(15)3-4)13(20)24-11-7(16)9(18)12(25(21,22)23)10(19)8(11)17/h1-3H,(H,21,22,23)/p-1
InChIKeyXFHQBLSORYDMOG-UHFFFAOYSA-M
MW507.03 g/mol
LogP3.89
Rot. Bonds3

About 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176596711) has the molecular formula C13H3Br2F4O5S- and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176596711
Molecular FormulaC13H3Br2F4O5S-
Molecular Weight507.03 g/mol
Exact Mass504.80
IUPAC Name4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(Br)cc1Br
InChIInChI=1S/C13H4Br2F4O5S/c14-4-1-2-5(6(15)3-4)13(20)24-11-7(16)9(18)12(25(21,22)23)10(19)8(11)17/h1-3H,(H,21,22,23)/p-1
InChIKeyXFHQBLSORYDMOG-UHFFFAOYSA-M
XLogP3.89
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176596711) is 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(Br)cc1Br.
What is the InChIKey of 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is XFHQBLSORYDMOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H4Br2F4O5S/c14-4-1-2-5(6(15)3-4)13(20)24-11-7(16)9(18)12(25(21,22)23)10(19)8(11)17/h1-3H,(H,21,22,23)/p-1.
What are the key properties of 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 507.03 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dibromobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176596711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).