(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid

C14H17AsN2O9S — CID 174417587

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Nc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C8H10AsNO5.C6H7NO4S/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;7-5-3-4(12(9,10)11)1-2-6(5)8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3,8H,7H2,(H,9,10,11)
InChIKeyDFLWJZDTIBJLCJ-UHFFFAOYSA-N
MW464.28 g/mol
LogP-0.08
Rot. Bonds4

About (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid

(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid (PubChem CID 174417587) has the molecular formula C14H17AsN2O9S and a molecular weight of 464.28 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
PubChem CID174417587
Molecular FormulaC14H17AsN2O9S
Molecular Weight464.28 g/mol
Exact Mass463.99
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Nc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C8H10AsNO5.C6H7NO4S/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;7-5-3-4(12(9,10)11)1-2-6(5)8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3,8H,7H2,(H,9,10,11)
InChIKeyDFLWJZDTIBJLCJ-UHFFFAOYSA-N
XLogP-0.08
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid (CID 174417587) is (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid is CC(=O)Nc1ccccc1[As](=O)(O)OO.Nc1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid?
The InChIKey is DFLWJZDTIBJLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C6H7NO4S/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;7-5-3-4(12(9,10)11)1-2-6(5)8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3,8H,7H2,(H,9,10,11).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid?
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid has a molecular weight of 464.28 g/mol, XLogP of -0.08, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 174417587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).