(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid

C13H19AsNO9P — CID 174670621

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=PC(CCCO)C(=O)O
InChIInChI=1S/C8H10AsNO5.C5H9O4P/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-3-1-2-4(10-9)5(7)8/h2-5,14H,1H3,(H,10,11)(H,12,13);4,6H,1-3H2,(H,7,8)
InChIKeyDKMUWQDKMSCZAK-UHFFFAOYSA-N
MW439.19 g/mol
LogP0.21
Rot. Bonds8

About (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid

(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid (PubChem CID 174670621) has the molecular formula C13H19AsNO9P and a molecular weight of 439.19 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
PubChem CID174670621
Molecular FormulaC13H19AsNO9P
Molecular Weight439.19 g/mol
Exact Mass439.00
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.O=PC(CCCO)C(=O)O
InChIInChI=1S/C8H10AsNO5.C5H9O4P/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-3-1-2-4(10-9)5(7)8/h2-5,14H,1H3,(H,10,11)(H,12,13);4,6H,1-3H2,(H,7,8)
InChIKeyDKMUWQDKMSCZAK-UHFFFAOYSA-N
XLogP0.21
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 50.21
H-Bond Donors ≤ 55
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
CID 174952648
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methoxypropanoic acid
CID 174902102
(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-bromo-5-nitropyridine
CID 174425311
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid
CID 174686253
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-methyl-5-nitrobenzoic acid
CID 174556864
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
CID 174654844
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
CID 174417587
(2-acetamidophenyl)-hydroperoxyarsinic acid;N-(3,4-dimethoxyphenyl)-N-methylbenzamide
CID 174704193
N-[2-[hydroperoxy(2-phenylethoxy)arsoryl]phenyl]acetamide
CID 175323372
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
CID 174674471

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid (CID 174670621) is (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid is CC(=O)Nc1ccccc1[As](=O)(O)OO.O=PC(CCCO)C(=O)O.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid?
The InChIKey is DKMUWQDKMSCZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C5H9O4P/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-3-1-2-4(10-9)5(7)8/h2-5,14H,1H3,(H,10,11)(H,12,13);4,6H,1-3H2,(H,7,8).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid?
(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid has a molecular weight of 439.19 g/mol, XLogP of 0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid is sourced from PubChem (CID 174670621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).