4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid

C12H15NO4S — CID 57074835

IUPAC4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
SMILES[H]/N=C(\CC(=O)OCC)C(c1ccccc1)S(=O)O
InChIInChI=1S/C12H15NO4S/c1-2-17-11(14)8-10(13)12(18(15)16)9-6-4-3-5-7-9/h3-7,12-13H,2,8H2,1H3,(H,15,16)/b13-10+
InChIKeyTXGOGRLWUDKHET-JLHYYAGUSA-N
MW269.32 g/mol
LogP1.92
Rot. Bonds6

About 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid

4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid (PubChem CID 57074835) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid.

Molecular Properties

Compound Name4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
PubChem CID57074835
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
SMILES[H]/N=C(\CC(=O)OCC)C(c1ccccc1)S(=O)O
InChIInChI=1S/C12H15NO4S/c1-2-17-11(14)8-10(13)12(18(15)16)9-6-4-3-5-7-9/h3-7,12-13H,2,8H2,1H3,(H,15,16)/b13-10+
InChIKeyTXGOGRLWUDKHET-JLHYYAGUSA-N
XLogP1.92
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-imino-2-isocyanopentanedioate
CID 90849207
ethyl 3-oxo-2-phenylbutanimidate
CID 24973924
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
ethyl 3-imino-5-phenylpentanoate
CID 58878336
CID 6332799
CID 6332799
ethyl 3-(2-hydroxyphenyl)-3-iminopropanoate
CID 135692474
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid?
The IUPAC name of 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid (CID 57074835) is 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid.
What is the SMILES notation for 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid?
The canonical SMILES for 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid is [H]/N=C(\CC(=O)OCC)C(c1ccccc1)S(=O)O.
What is the InChIKey of 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid?
The InChIKey is TXGOGRLWUDKHET-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-11(14)8-10(13)12(18(15)16)9-6-4-3-5-7-9/h3-7,12-13H,2,8H2,1H3,(H,15,16)/b13-10+.
What are the key properties of 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid?
4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid has a molecular weight of 269.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid is sourced from PubChem (CID 57074835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).