disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

C20H6Br4Na2O5 — CID 11048

IUPACdisodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChIKeySEACYXSIPDVVMV-UHFFFAOYSA-L
MW691.86 g/mol
LogP-0.94
Rot. Bonds2

About disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 11048) has the molecular formula C20H6Br4Na2O5 and a molecular weight of 691.86 g/mol. Its IUPAC name is disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID11048
Molecular FormulaC20H6Br4Na2O5
Molecular Weight691.86 g/mol
Exact Mass687.67
IUPAC Namedisodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChIKeySEACYXSIPDVVMV-UHFFFAOYSA-L
XLogP-0.94
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.86
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate (CID 11048) is disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.[Na+].[Na+].
What is the InChIKey of disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is SEACYXSIPDVVMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 691.86 g/mol, XLogP of -0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 11048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).