sodium;4-diiodoarsanylbenzenesulfonic acid;hydride

C6H6AsI2NaO3S — CID 173128995

IUPACsodium;4-diiodoarsanylbenzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1ccc([As](I)I)cc1.[H-].[Na+]
InChIInChI=1S/C6H5AsI2O3S.Na.H/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,10,11,12);;/q;+1;-1
InChIKeyKJUDIRYEPLPAKZ-UHFFFAOYSA-N
MW509.90 g/mol
LogP-1.38
Rot. Bonds2

About sodium;4-diiodoarsanylbenzenesulfonic acid;hydride

sodium;4-diiodoarsanylbenzenesulfonic acid;hydride (PubChem CID 173128995) has the molecular formula C6H6AsI2NaO3S and a molecular weight of 509.90 g/mol. Its IUPAC name is sodium;4-diiodoarsanylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-diiodoarsanylbenzenesulfonic acid;hydride
PubChem CID173128995
Molecular FormulaC6H6AsI2NaO3S
Molecular Weight509.90 g/mol
Exact Mass509.72
IUPAC Namesodium;4-diiodoarsanylbenzenesulfonic acid;hydride
SMILESO=S(=O)(O)c1ccc([As](I)I)cc1.[H-].[Na+]
InChIInChI=1S/C6H5AsI2O3S.Na.H/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,10,11,12);;/q;+1;-1
InChIKeyKJUDIRYEPLPAKZ-UHFFFAOYSA-N
XLogP-1.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-diiodoarsanylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;4-diiodoarsanylbenzenesulfonic acid;hydride (CID 173128995) is sodium;4-diiodoarsanylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-diiodoarsanylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-diiodoarsanylbenzenesulfonic acid;hydride is O=S(=O)(O)c1ccc([As](I)I)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-diiodoarsanylbenzenesulfonic acid;hydride?
The InChIKey is KJUDIRYEPLPAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5AsI2O3S.Na.H/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;4-diiodoarsanylbenzenesulfonic acid;hydride?
sodium;4-diiodoarsanylbenzenesulfonic acid;hydride has a molecular weight of 509.90 g/mol, XLogP of -1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-diiodoarsanylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173128995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).