sodium 3,4,5,6-tetrabromophthalic acid

C8H2Br4NaO4+ — CID 54607028

IUPACsodium 3,4,5,6-tetrabromophthalic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.[Na+]
InChIInChI=1S/C8H2Br4O4.Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h(H,13,14)(H,15,16);/q;+1
InChIKeyDMGHUFJZNRDUIJ-UHFFFAOYSA-N
MW504.71 g/mol
LogP1.14
Rot. Bonds2

About sodium 3,4,5,6-tetrabromophthalic acid

sodium 3,4,5,6-tetrabromophthalic acid (PubChem CID 54607028) has the molecular formula C8H2Br4NaO4+ and a molecular weight of 504.71 g/mol. Its IUPAC name is sodium 3,4,5,6-tetrabromophthalic acid.

Molecular Properties

Compound Namesodium 3,4,5,6-tetrabromophthalic acid
PubChem CID54607028
Molecular FormulaC8H2Br4NaO4+
Molecular Weight504.71 g/mol
Exact Mass500.66
IUPAC Namesodium 3,4,5,6-tetrabromophthalic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.[Na+]
InChIInChI=1S/C8H2Br4O4.Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h(H,13,14)(H,15,16);/q;+1
InChIKeyDMGHUFJZNRDUIJ-UHFFFAOYSA-N
XLogP1.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5,6-tetrabromophthalic acid?
The IUPAC name of sodium 3,4,5,6-tetrabromophthalic acid (CID 54607028) is sodium 3,4,5,6-tetrabromophthalic acid.
What is the SMILES notation for sodium 3,4,5,6-tetrabromophthalic acid?
The canonical SMILES for sodium 3,4,5,6-tetrabromophthalic acid is O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.[Na+].
What is the InChIKey of sodium 3,4,5,6-tetrabromophthalic acid?
The InChIKey is DMGHUFJZNRDUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Br4O4.Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;/h(H,13,14)(H,15,16);/q;+1.
What are the key properties of sodium 3,4,5,6-tetrabromophthalic acid?
sodium 3,4,5,6-tetrabromophthalic acid has a molecular weight of 504.71 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5,6-tetrabromophthalic acid is sourced from PubChem (CID 54607028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).