disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate

C20H8Br4Na2O10S2 — CID 102371197

IUPACdisodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
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.[Na+].[Na+]
InChIInChI=1S/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2
InChIKeyGHAFORRTMVIXHS-UHFFFAOYSA-L
MW838.00 g/mol
LogP-2.15
Rot. Bonds4

About disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate

disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate (PubChem CID 102371197) has the molecular formula C20H8Br4Na2O10S2 and a molecular weight of 838.00 g/mol. Its IUPAC name is disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate.

Molecular Properties

Compound Namedisodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
PubChem CID102371197
Molecular FormulaC20H8Br4Na2O10S2
Molecular Weight838.00 g/mol
Exact Mass833.61
IUPAC Namedisodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
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.[Na+].[Na+]
InChIInChI=1S/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2
InChIKeyGHAFORRTMVIXHS-UHFFFAOYSA-L
XLogP-2.15
TPSA181.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.00
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
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'}

Analyze disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate 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 disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
The IUPAC name of disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate (CID 102371197) is disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate.
What is the SMILES notation for disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
The canonical SMILES for disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate 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.[Na+].[Na+].
What is the InChIKey of disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
The InChIKey is GHAFORRTMVIXHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate?
disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate has a molecular weight of 838.00 g/mol, XLogP of -2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]phenolate is sourced from PubChem (CID 102371197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).