sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate

C8H9AsNNaO5 — CID 23668632

IUPACsodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate
SMILESCC(=O)Nc1cc([As](=O)([O-])O)ccc1O.[Na+]
InChIInChI=1S/C8H10AsNO5.Na/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);/q;+1/p-1
InChIKeyUYQUMYMLNDDPIP-UHFFFAOYSA-M
MW297.07 g/mol
LogP-4.72
Rot. Bonds2

About sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate

sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate (PubChem CID 23668632) has the molecular formula C8H9AsNNaO5 and a molecular weight of 297.07 g/mol. Its IUPAC name is sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate.

Molecular Properties

Compound Namesodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate
PubChem CID23668632
Molecular FormulaC8H9AsNNaO5
Molecular Weight297.07 g/mol
Exact Mass296.96
IUPAC Namesodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate
SMILESCC(=O)Nc1cc([As](=O)([O-])O)ccc1O.[Na+]
InChIInChI=1S/C8H10AsNO5.Na/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);/q;+1/p-1
InChIKeyUYQUMYMLNDDPIP-UHFFFAOYSA-M
XLogP-4.72
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 5-4.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate?
The IUPAC name of sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate (CID 23668632) is sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate.
What is the SMILES notation for sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate?
The canonical SMILES for sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate is CC(=O)Nc1cc([As](=O)([O-])O)ccc1O.[Na+].
What is the InChIKey of sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate?
The InChIKey is UYQUMYMLNDDPIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10AsNO5.Na/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12;/h2-4,12H,1H3,(H,10,11)(H2,13,14,15);/q;+1/p-1.
What are the key properties of sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate?
sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate has a molecular weight of 297.07 g/mol, XLogP of -4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-acetamido-4-hydroxyphenyl)-hydroxyarsinate is sourced from PubChem (CID 23668632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).