(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride

C14H18AsClN2O8S — CID 174654844

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Cc1ncccc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H10AsNO5.C6H7NO3S.ClH/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;1-5-6(11(8,9)10)3-2-4-7-5;/h2-5,14H,1H3,(H,10,11)(H,12,13);2-4H,1H3,(H,8,9,10);1H
InChIKeyHZGZOBFVKUAJDF-UHFFFAOYSA-N
MW484.75 g/mol
LogP0.76
Rot. Bonds4

About (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride

(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride (PubChem CID 174654844) has the molecular formula C14H18AsClN2O8S and a molecular weight of 484.75 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
PubChem CID174654844
Molecular FormulaC14H18AsClN2O8S
Molecular Weight484.75 g/mol
Exact Mass483.97
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Cc1ncccc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H10AsNO5.C6H7NO3S.ClH/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;1-5-6(11(8,9)10)3-2-4-7-5;/h2-5,14H,1H3,(H,10,11)(H,12,13);2-4H,1H3,(H,8,9,10);1H
InChIKeyHZGZOBFVKUAJDF-UHFFFAOYSA-N
XLogP0.76
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.75
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
CID 174417587
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methoxypropanoic acid
CID 174902102
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
CID 174952648
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid
CID 174686253
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
CID 174425311
(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
CID 174302101
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
CID 174674471
(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
CID 174556864
N-[2-[(3-sulfamoyl-2-pyridinyl)oxy]phenyl]acetamide
CID 115928437
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
CID 174670621

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride (CID 174654844) is (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride is CC(=O)Nc1ccccc1[As](=O)(O)OO.Cc1ncccc1S(=O)(=O)O.Cl.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride?
The InChIKey is HZGZOBFVKUAJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C6H7NO3S.ClH/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;1-5-6(11(8,9)10)3-2-4-7-5;/h2-5,14H,1H3,(H,10,11)(H,12,13);2-4H,1H3,(H,8,9,10);1H.
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride?
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride has a molecular weight of 484.75 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride is sourced from PubChem (CID 174654844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).