2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate

C13H2Br3F4O5S- — CID 156666411

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H3Br3F4O5S/c14-3-1-4(15)6(5(16)2-3)13(21)25-11-7(17)9(19)12(26(22,23)24)10(20)8(11)18/h1-2H,(H,22,23,24)/p-1
InChIKeyFVWXKTBXNXTREE-UHFFFAOYSA-M
MW585.93 g/mol
LogP4.65
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate (PubChem CID 156666411) has the molecular formula C13H2Br3F4O5S- and a molecular weight of 585.93 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
PubChem CID156666411
Molecular FormulaC13H2Br3F4O5S-
Molecular Weight585.93 g/mol
Exact Mass582.71
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H3Br3F4O5S/c14-3-1-4(15)6(5(16)2-3)13(21)25-11-7(17)9(19)12(26(22,23)24)10(20)8(11)18/h1-2H,(H,22,23,24)/p-1
InChIKeyFVWXKTBXNXTREE-UHFFFAOYSA-M
XLogP4.65
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.93
LogP ≤ 54.65
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 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate 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 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate (CID 156666411) is 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
The InChIKey is FVWXKTBXNXTREE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H3Br3F4O5S/c14-3-1-4(15)6(5(16)2-3)13(21)25-11-7(17)9(19)12(26(22,23)24)10(20)8(11)18/h1-2H,(H,22,23,24)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate has a molecular weight of 585.93 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tribromobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 156666411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).