(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide

C11H16AsNO9S2 — CID 174747737

IUPAC(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=S1(=O)CCS(=O)(=O)C1
InChIInChI=1S/C8H10AsNO5.C3H6O4S2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;4-8(5)1-2-9(6,7)3-8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3H2
InChIKeyZIPIMNRLVMSEPN-UHFFFAOYSA-N
MW445.30 g/mol
LogP-1.51
Rot. Bonds3

About (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide

(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide (PubChem CID 174747737) has the molecular formula C11H16AsNO9S2 and a molecular weight of 445.30 g/mol. Its IUPAC name is (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide
PubChem CID174747737
Molecular FormulaC11H16AsNO9S2
Molecular Weight445.30 g/mol
Exact Mass444.95
IUPAC Name(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide
SMILESCC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=S1(=O)CCS(=O)(=O)C1
InChIInChI=1S/C8H10AsNO5.C3H6O4S2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;4-8(5)1-2-9(6,7)3-8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3H2
InChIKeyZIPIMNRLVMSEPN-UHFFFAOYSA-N
XLogP-1.51
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(4-acetamidophenyl)-hydroperoxyarsinic acid;2-phenylacetic acid
CID 174468016
(4-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3,6-dichloropyridine-2-carboxylate
CID 174778198
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-(2-aminophenyl)benzamide
CID 174259115
(4-acetamidophenyl)-hydroperoxyarsinic acid;1-nitro-3-phenylbenzene
CID 174301348
[(4-acetamidophenyl)-hydroperoxyarsoryl] hypofluorite
CID 174927143
(4-acetamidophenyl)-hydroperoxyarsinic acid;3-(hydrazinylmethylideneamino)benzoic acid
CID 174647991
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
CID 174696638
(4-acetamidophenyl)-hydroperoxyarsinic acid;N-[2-amino-5-(1,3-thiazol-2-yl)phenyl]benzamide
CID 174510255
N-(4-methylphenyl)acetamide
CID 7684

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide?
The IUPAC name of (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide (CID 174747737) is (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide.
What is the SMILES notation for (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide?
The canonical SMILES for (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide is CC(=O)Nc1ccc([As](=O)(O)OO)cc1.O=S1(=O)CCS(=O)(=O)C1.
What is the InChIKey of (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide?
The InChIKey is ZIPIMNRLVMSEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C3H6O4S2/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)15-14;4-8(5)1-2-9(6,7)3-8/h2-5,14H,1H3,(H,10,11)(H,12,13);1-3H2.
What are the key properties of (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide?
(4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide has a molecular weight of 445.30 g/mol, XLogP of -1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)-hydroperoxyarsinic acid;1,3-dithiolane 1,1,3,3-tetraoxide is sourced from PubChem (CID 174747737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).