sodium 4-amino-3,5-dibromobenzenesulfonate

C6H4Br2NNaO3S — CID 71311278

IUPACsodium 4-amino-3,5-dibromobenzenesulfonate
SMILESNc1c(Br)cc(S(=O)(=O)[O-])cc1Br.[Na+]
InChIInChI=1S/C6H5Br2NO3S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2H,9H2,(H,10,11,12);/q;+1/p-1
InChIKeyDTJLNZLNWFJAOF-UHFFFAOYSA-M
MW352.97 g/mol
LogP-1.30
Rot. Bonds1

About sodium 4-amino-3,5-dibromobenzenesulfonate

sodium 4-amino-3,5-dibromobenzenesulfonate (PubChem CID 71311278) has the molecular formula C6H4Br2NNaO3S and a molecular weight of 352.97 g/mol. Its IUPAC name is sodium 4-amino-3,5-dibromobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-amino-3,5-dibromobenzenesulfonate
PubChem CID71311278
Molecular FormulaC6H4Br2NNaO3S
Molecular Weight352.97 g/mol
Exact Mass350.82
IUPAC Namesodium 4-amino-3,5-dibromobenzenesulfonate
SMILESNc1c(Br)cc(S(=O)(=O)[O-])cc1Br.[Na+]
InChIInChI=1S/C6H5Br2NO3S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2H,9H2,(H,10,11,12);/q;+1/p-1
InChIKeyDTJLNZLNWFJAOF-UHFFFAOYSA-M
XLogP-1.30
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-amino-3,5-dibromobenzenesulfonate?
The IUPAC name of sodium 4-amino-3,5-dibromobenzenesulfonate (CID 71311278) is sodium 4-amino-3,5-dibromobenzenesulfonate.
What is the SMILES notation for sodium 4-amino-3,5-dibromobenzenesulfonate?
The canonical SMILES for sodium 4-amino-3,5-dibromobenzenesulfonate is Nc1c(Br)cc(S(=O)(=O)[O-])cc1Br.[Na+].
What is the InChIKey of sodium 4-amino-3,5-dibromobenzenesulfonate?
The InChIKey is DTJLNZLNWFJAOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5Br2NO3S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2H,9H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-amino-3,5-dibromobenzenesulfonate?
sodium 4-amino-3,5-dibromobenzenesulfonate has a molecular weight of 352.97 g/mol, XLogP of -1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-3,5-dibromobenzenesulfonate is sourced from PubChem (CID 71311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).