trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate

C20H11Na3O10S2 — CID 102438085

IUPACtrisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
SMILESO=C1OC(c2ccc([O-])c(S(=O)(=O)[O-])c2)(c2ccc([O-])c(S(=O)(=O)O)c2)c2ccccc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14O10S2.3Na/c21-15-7-5-11(9-17(15)31(24,25)26)20(14-4-2-1-3-13(14)19(23)30-20)12-6-8-16(22)18(10-12)32(27,28)29;;;/h1-10,21-22H,(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
InChIKeyBLWPFMRCWCZECF-UHFFFAOYSA-K
MW544.40 g/mol
LogP-8.54
Rot. Bonds4

About trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate

trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate (PubChem CID 102438085) has the molecular formula C20H11Na3O10S2 and a molecular weight of 544.40 g/mol. Its IUPAC name is trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate.

Molecular Properties

Compound Nametrisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
PubChem CID102438085
Molecular FormulaC20H11Na3O10S2
Molecular Weight544.40 g/mol
Exact Mass543.95
IUPAC Nametrisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
SMILESO=C1OC(c2ccc([O-])c(S(=O)(=O)[O-])c2)(c2ccc([O-])c(S(=O)(=O)O)c2)c2ccccc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14O10S2.3Na/c21-15-7-5-11(9-17(15)31(24,25)26)20(14-4-2-1-3-13(14)19(23)30-20)12-6-8-16(22)18(10-12)32(27,28)29;;;/h1-10,21-22H,(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
InChIKeyBLWPFMRCWCZECF-UHFFFAOYSA-K
XLogP-8.54
TPSA183.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 5-8.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
CID 19733526
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-3-oxo-2-benzofuran-1-yl]-2-benzofuran-1,3-dione
CID 3089393
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
CID 175876286
CID 175876286
3-(4-hydroxy-3,5-diphenylphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
CID 54054786
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
CID 174889840
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one
CID 102434418
3,3-bis[3-(methoxymethyl)phenyl]-2-benzofuran-1-one
CID 138632201
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
1'-methylspiro[2-benzofuran-3,3'-indole]-1,2'-dione
CID 177386662

Frequently Asked Questions

What is the IUPAC name of trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate?
The IUPAC name of trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate (CID 102438085) is trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate.
What is the SMILES notation for trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate?
The canonical SMILES for trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate is O=C1OC(c2ccc([O-])c(S(=O)(=O)[O-])c2)(c2ccc([O-])c(S(=O)(=O)O)c2)c2ccccc21.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate?
The InChIKey is BLWPFMRCWCZECF-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H14O10S2.3Na/c21-15-7-5-11(9-17(15)31(24,25)26)20(14-4-2-1-3-13(14)19(23)30-20)12-6-8-16(22)18(10-12)32(27,28)29;;;/h1-10,21-22H,(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate?
trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate has a molecular weight of 544.40 g/mol, XLogP of -8.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate is sourced from PubChem (CID 102438085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).