2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten

C20H10Br4O10S2W42 — CID 157367394

IUPAC2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten
SMILESO=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21.[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]
InChIInChI=1S/C20H10Br4O10S2.42W/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyWCQKADYHCQAMLI-UHFFFAOYSA-N
MW8515.32 g/mol
LogP5.00
Rot. Bonds4

About 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten

2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten (PubChem CID 157367394) has the molecular formula C20H10Br4O10S2W42 and a molecular weight of 8515.32 g/mol. Its IUPAC name is 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten.

Molecular Properties

Compound Name2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten
PubChem CID157367394
Molecular FormulaC20H10Br4O10S2W42
Molecular Weight8515.32 g/mol
Exact Mass8515.58
IUPAC Name2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten
SMILESO=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21.[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]
InChIInChI=1S/C20H10Br4O10S2.42W/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyWCQKADYHCQAMLI-UHFFFAOYSA-N
XLogP5.00
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5008515.32
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten?
The IUPAC name of 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten (CID 157367394) is 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten.
What is the SMILES notation for 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten?
The canonical SMILES for 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten is O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21.[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].
What is the InChIKey of 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten?
The InChIKey is WCQKADYHCQAMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br4O10S2.42W/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten?
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten has a molecular weight of 8515.32 g/mol, XLogP of 5.00, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid;tungsten is sourced from PubChem (CID 157367394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).