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

C20H8Br2Na2O5 — CID 20388

IUPACdisodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc([O-])c1Br.[Na+].[Na+]
InChIInChI=1S/C20H10Br2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;/q;2*+1/p-2
InChIKeyREXANTGEEZXBSJ-UHFFFAOYSA-L
MW534.07 g/mol
LogP-2.07
Rot. Bonds

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

disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (PubChem CID 20388) has the molecular formula C20H8Br2Na2O5 and a molecular weight of 534.07 g/mol. Its IUPAC name is disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.

Molecular Properties

Compound Namedisodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
PubChem CID20388
Molecular FormulaC20H8Br2Na2O5
Molecular Weight534.07 g/mol
Exact Mass531.85
IUPAC Namedisodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
SMILESO=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc([O-])c1Br.[Na+].[Na+]
InChIInChI=1S/C20H10Br2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;/q;2*+1/p-2
InChIKeyREXANTGEEZXBSJ-UHFFFAOYSA-L
XLogP-2.07
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.07
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The IUPAC name of disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CID 20388) is disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate.
What is the SMILES notation for disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The canonical SMILES for disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is O=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc([O-])c1Br.[Na+].[Na+].
What is the InChIKey of disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
The InChIKey is REXANTGEEZXBSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H10Br2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;/q;2*+1/p-2.
What are the key properties of disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate?
disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate has a molecular weight of 534.07 g/mol, XLogP of -2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4',5'-dibromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate is sourced from PubChem (CID 20388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).