2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid

C20H7Br3F4O7S — CID 176596832

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(OC(=O)c2c(Br)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H7Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-7(2-4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h1-6H,(H,30,31,32)
InChIKeyVLPGVFWLDYNOLG-UHFFFAOYSA-N
MW707.04 g/mol
LogP6.22
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid (PubChem CID 176596832) has the molecular formula C20H7Br3F4O7S and a molecular weight of 707.04 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
PubChem CID176596832
Molecular FormulaC20H7Br3F4O7S
Molecular Weight707.04 g/mol
Exact Mass703.74
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(OC(=O)c2c(Br)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H7Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-7(2-4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h1-6H,(H,30,31,32)
InChIKeyVLPGVFWLDYNOLG-UHFFFAOYSA-N
XLogP6.22
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.04
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3,5,6-tetrafluoro-4-[10-(2,4,6-tribromobenzoyl)oxyanthracene-9-carbonyl]oxybenzenesulfonic acid
CID 176596733
4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 176607340
2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylbenzoyl)oxybenzenesulfonic acid
CID 176604931
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
2,3,5,6-tetrafluoro-4-[2-methyl-3-(2,4,6-tribromobenzoyl)oxy-2-[(2,4,6-tribromobenzoyl)oxymethyl]propanoyl]oxybenzenesulfonate
CID 176596839
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid (CID 176596832) is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1ccc(OC(=O)c2c(Br)cc(Br)cc2Br)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid?
The InChIKey is VLPGVFWLDYNOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7Br3F4O7S/c21-8-5-10(22)12(11(23)6-8)20(29)33-9-3-1-7(2-4-9)19(28)34-17-13(24)15(26)18(35(30,31)32)16(27)14(17)25/h1-6H,(H,30,31,32).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid has a molecular weight of 707.04 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxybenzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176596832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).