2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid

C13H18NO6PS — CID 57016731

IUPAC2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid
SMILESCCOP(=O)(OCC)ON=C(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C13H18NO6PS/c1-4-18-21(17,19-5-2)20-14-12(13(15)16)10-6-8-11(22-3)9-7-10/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyITIHLLGDDGOFAI-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.39
Rot. Bonds9

About 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid

2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 57016731) has the molecular formula C13H18NO6PS and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID57016731
Molecular FormulaC13H18NO6PS
Molecular Weight347.33 g/mol
Exact Mass347.06
IUPAC Name2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid
SMILESCCOP(=O)(OCC)ON=C(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C13H18NO6PS/c1-4-18-21(17,19-5-2)20-14-12(13(15)16)10-6-8-11(22-3)9-7-10/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyITIHLLGDDGOFAI-UHFFFAOYSA-N
XLogP3.39
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid (CID 57016731) is 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid is CCOP(=O)(OCC)ON=C(C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is ITIHLLGDDGOFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO6PS/c1-4-18-21(17,19-5-2)20-14-12(13(15)16)10-6-8-11(22-3)9-7-10/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid?
2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 347.33 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryloxyimino-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 57016731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).