disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

C21H6Br4Na2O7 — CID 102462628

IUPACdisodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c([O-])c2Br.[Na+].[Na+]
InChIInChI=1S/C21H8Br4O7.2Na/c22-11-4-9-17(13(24)15(11)26)31-18-10(5-12(23)16(27)14(18)25)21(9)8-3-6(19(28)29)1-2-7(8)20(30)32-21;;/h1-5,26-27H,(H,28,29);;/q;2*+1/p-2
InChIKeyZUEFCSMDZPPLTE-UHFFFAOYSA-L
MW735.87 g/mol
LogP-0.84
Rot. Bonds1

About disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 102462628) has the molecular formula C21H6Br4Na2O7 and a molecular weight of 735.87 g/mol. Its IUPAC name is disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namedisodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID102462628
Molecular FormulaC21H6Br4Na2O7
Molecular Weight735.87 g/mol
Exact Mass731.66
IUPAC Namedisodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c([O-])c2Br.[Na+].[Na+]
InChIInChI=1S/C21H8Br4O7.2Na/c22-11-4-9-17(13(24)15(11)26)31-18-10(5-12(23)16(27)14(18)25)21(9)8-3-6(19(28)29)1-2-7(8)20(30)32-21;;/h1-5,26-27H,(H,28,29);;/q;2*+1/p-2
InChIKeyZUEFCSMDZPPLTE-UHFFFAOYSA-L
XLogP-0.84
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.87
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 4677702
sodium;hydride;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154825144
dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 22948
2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 22664920
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium
CID 167427727
(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
CID 100979687
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
[6-carboxy-3',6'-dihydroxy-3-oxo-5'-[(2,2,2-trifluoroacetyl)oxymercurio]spiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(2,2,2-trifluoroacetyl)oxymercury
CID 169435603
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
CID 164517277
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007

Frequently Asked Questions

What is the IUPAC name of disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 102462628) is disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Br)c([O-])c(Br)c2Oc2c1cc(Br)c([O-])c2Br.[Na+].[Na+].
What is the InChIKey of disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is ZUEFCSMDZPPLTE-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H8Br4O7.2Na/c22-11-4-9-17(13(24)15(11)26)31-18-10(5-12(23)16(27)14(18)25)21(9)8-3-6(19(28)29)1-2-7(8)20(30)32-21;;/h1-5,26-27H,(H,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 735.87 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 102462628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).