sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid

C9H14AsN3NaO6S+ — CID 54603741

IUPACsodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)/N=N/c1ccc(O[As](O)O)cc1.[Na+]
InChIInChI=1S/C9H14AsN3O6S.Na/c1-13(6-7-20(16,17)18)12-11-8-2-4-9(5-3-8)19-10(14)15;/h2-5,14-15H,6-7H2,1H3,(H,16,17,18);/q;+1/b12-11+;
InChIKeyJPHHGZOXEVTFSM-CALJPSDSSA-N
MW390.21 g/mol
LogP-3.14
Rot. Bonds7

About sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid

sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid (PubChem CID 54603741) has the molecular formula C9H14AsN3NaO6S+ and a molecular weight of 390.21 g/mol. Its IUPAC name is sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Namesodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid
PubChem CID54603741
Molecular FormulaC9H14AsN3NaO6S+
Molecular Weight390.21 g/mol
Exact Mass389.97
IUPAC Namesodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)/N=N/c1ccc(O[As](O)O)cc1.[Na+]
InChIInChI=1S/C9H14AsN3O6S.Na/c1-13(6-7-20(16,17)18)12-11-8-2-4-9(5-3-8)19-10(14)15;/h2-5,14-15H,6-7H2,1H3,(H,16,17,18);/q;+1/b12-11+;
InChIKeyJPHHGZOXEVTFSM-CALJPSDSSA-N
XLogP-3.14
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 5-3.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid?
The IUPAC name of sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid (CID 54603741) is sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid?
The canonical SMILES for sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)/N=N/c1ccc(O[As](O)O)cc1.[Na+].
What is the InChIKey of sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid?
The InChIKey is JPHHGZOXEVTFSM-CALJPSDSSA-N. The full InChI is InChI=1S/C9H14AsN3O6S.Na/c1-13(6-7-20(16,17)18)12-11-8-2-4-9(5-3-8)19-10(14)15;/h2-5,14-15H,6-7H2,1H3,(H,16,17,18);/q;+1/b12-11+;.
What are the key properties of sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid?
sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid has a molecular weight of 390.21 g/mol, XLogP of -3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(4-dihydroxyarsanyloxyphenyl)diazenyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 54603741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).