[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate

C11H14AsNO7S — CID 174390256

IUPAC[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)O[As](=O)(OO)c1cccc(NC(C)=O)c1
InChIInChI=1S/C11H14AsNO7S/c1-3-7-21(17,18)20-12(15,19-16)10-5-4-6-11(8-10)13-9(2)14/h3-6,8,16H,1,7H2,2H3,(H,13,14)
InChIKeyYKJXYZSMPHGXME-UHFFFAOYSA-N
MW379.22 g/mol
LogP0.24
Rot. Bonds7

About [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate

[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate (PubChem CID 174390256) has the molecular formula C11H14AsNO7S and a molecular weight of 379.22 g/mol. Its IUPAC name is [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate
PubChem CID174390256
Molecular FormulaC11H14AsNO7S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)O[As](=O)(OO)c1cccc(NC(C)=O)c1
InChIInChI=1S/C11H14AsNO7S/c1-3-7-21(17,18)20-12(15,19-16)10-5-4-6-11(8-10)13-9(2)14/h3-6,8,16H,1,7H2,2H3,(H,13,14)
InChIKeyYKJXYZSMPHGXME-UHFFFAOYSA-N
XLogP0.24
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3-acetamidophenyl)-hydroperoxyarsoryl] hypobromite
CID 175320469
N-[3-[aminooxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174408278
(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
CID 174918413
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
CID 174696638
(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate
CID 57013358
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
CID 174384601
(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
CID 174495207
[(4-acetamidophenyl)-hydroperoxyarsoryl] hypofluorite
CID 174927143
2-(3-acetamidoanilino)-N-prop-2-enylacetamide
CID 54831608

Frequently Asked Questions

What is the IUPAC name of [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate?
The IUPAC name of [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate (CID 174390256) is [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate.
What is the SMILES notation for [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate?
The canonical SMILES for [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate is C=CCS(=O)(=O)O[As](=O)(OO)c1cccc(NC(C)=O)c1.
What is the InChIKey of [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate?
The InChIKey is YKJXYZSMPHGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14AsNO7S/c1-3-7-21(17,18)20-12(15,19-16)10-5-4-6-11(8-10)13-9(2)14/h3-6,8,16H,1,7H2,2H3,(H,13,14).
What are the key properties of [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate?
[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate has a molecular weight of 379.22 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate is sourced from PubChem (CID 174390256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).