sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol

C13H13As2N2NaO4S — CID 76961391

IUPACsodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol
SMILESNc1cc(/[As]=[As]/c2ccc(O)c(NCOS[O-])c2)ccc1O.[Na+]
InChIInChI=1S/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-21-22-20;/h1-6,17-20H,7,16H2;/q;+1/p-1
InChIKeyCXFGBOZIEIIEIH-UHFFFAOYSA-M
MW466.16 g/mol
LogP-2.88
Rot. Bonds6

About sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol

sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol (PubChem CID 76961391) has the molecular formula C13H13As2N2NaO4S and a molecular weight of 466.16 g/mol. Its IUPAC name is sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol.

Molecular Properties

Compound Namesodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol
PubChem CID76961391
Molecular FormulaC13H13As2N2NaO4S
Molecular Weight466.16 g/mol
Exact Mass465.89
IUPAC Namesodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol
SMILESNc1cc(/[As]=[As]/c2ccc(O)c(NCOS[O-])c2)ccc1O.[Na+]
InChIInChI=1S/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-21-22-20;/h1-6,17-20H,7,16H2;/q;+1/p-1
InChIKeyCXFGBOZIEIIEIH-UHFFFAOYSA-M
XLogP-2.88
TPSA110.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.16
LogP ≤ 5-2.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol?
The IUPAC name of sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol (CID 76961391) is sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol.
What is the SMILES notation for sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol?
The canonical SMILES for sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol is Nc1cc(/[As]=[As]/c2ccc(O)c(NCOS[O-])c2)ccc1O.[Na+].
What is the InChIKey of sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol?
The InChIKey is CXFGBOZIEIIEIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-21-22-20;/h1-6,17-20H,7,16H2;/q;+1/p-1.
What are the key properties of sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol?
sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol has a molecular weight of 466.16 g/mol, XLogP of -2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-4-[4-hydroxy-3-(sulfenatooxymethylamino)phenyl]arsanylidenearsanylphenol is sourced from PubChem (CID 76961391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).