sodium 2,3,4,5-tetrabromobenzenesulfonate

C6HBr4NaO3S — CID 89051956

IUPACsodium 2,3,4,5-tetrabromobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(Br)c(Br)c(Br)c1Br.[Na+]
InChIInChI=1S/C6H2Br4O3S.Na/c7-2-1-3(14(11,12)13)5(9)6(10)4(2)8;/h1H,(H,11,12,13);/q;+1/p-1
InChIKeyGORSMCFYBKJFDT-UHFFFAOYSA-M
MW495.74 g/mol
LogP0.64
Rot. Bonds1

About sodium 2,3,4,5-tetrabromobenzenesulfonate

sodium 2,3,4,5-tetrabromobenzenesulfonate (PubChem CID 89051956) has the molecular formula C6HBr4NaO3S and a molecular weight of 495.74 g/mol. Its IUPAC name is sodium 2,3,4,5-tetrabromobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,3,4,5-tetrabromobenzenesulfonate
PubChem CID89051956
Molecular FormulaC6HBr4NaO3S
Molecular Weight495.74 g/mol
Exact Mass491.63
IUPAC Namesodium 2,3,4,5-tetrabromobenzenesulfonate
SMILESO=S(=O)([O-])c1cc(Br)c(Br)c(Br)c1Br.[Na+]
InChIInChI=1S/C6H2Br4O3S.Na/c7-2-1-3(14(11,12)13)5(9)6(10)4(2)8;/h1H,(H,11,12,13);/q;+1/p-1
InChIKeyGORSMCFYBKJFDT-UHFFFAOYSA-M
XLogP0.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5-tetrabromobenzenesulfonate?
The IUPAC name of sodium 2,3,4,5-tetrabromobenzenesulfonate (CID 89051956) is sodium 2,3,4,5-tetrabromobenzenesulfonate.
What is the SMILES notation for sodium 2,3,4,5-tetrabromobenzenesulfonate?
The canonical SMILES for sodium 2,3,4,5-tetrabromobenzenesulfonate is O=S(=O)([O-])c1cc(Br)c(Br)c(Br)c1Br.[Na+].
What is the InChIKey of sodium 2,3,4,5-tetrabromobenzenesulfonate?
The InChIKey is GORSMCFYBKJFDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2Br4O3S.Na/c7-2-1-3(14(11,12)13)5(9)6(10)4(2)8;/h1H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5-tetrabromobenzenesulfonate?
sodium 2,3,4,5-tetrabromobenzenesulfonate has a molecular weight of 495.74 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5-tetrabromobenzenesulfonate is sourced from PubChem (CID 89051956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).