3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate

C14H14NO7S- — CID 67902325

IUPAC3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate
SMILESCCSC(CC(=O)[O-])C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO7S/c1-2-23-11(7-12(16)17)13(18)14(19)22-8-9-3-5-10(6-4-9)15(20)21/h3-6,11H,2,7-8H2,1H3,(H,16,17)/p-1
InChIKeyVZUKREAXHNGBGU-UHFFFAOYSA-M
MW340.33 g/mol
LogP0.47
Rot. Bonds9

About 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate

3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate (PubChem CID 67902325) has the molecular formula C14H14NO7S- and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate.

Molecular Properties

Compound Name3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate
PubChem CID67902325
Molecular FormulaC14H14NO7S-
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate
SMILESCCSC(CC(=O)[O-])C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO7S/c1-2-23-11(7-12(16)17)13(18)14(19)22-8-9-3-5-10(6-4-9)15(20)21/h3-6,11H,2,7-8H2,1H3,(H,16,17)/p-1
InChIKeyVZUKREAXHNGBGU-UHFFFAOYSA-M
XLogP0.47
TPSA126.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate?
The IUPAC name of 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate (CID 67902325) is 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate.
What is the SMILES notation for 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate?
The canonical SMILES for 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate is CCSC(CC(=O)[O-])C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate?
The InChIKey is VZUKREAXHNGBGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO7S/c1-2-23-11(7-12(16)17)13(18)14(19)22-8-9-3-5-10(6-4-9)15(20)21/h3-6,11H,2,7-8H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate?
3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate has a molecular weight of 340.33 g/mol, XLogP of 0.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-[(4-nitrophenyl)methoxy]-4,5-dioxopentanoate is sourced from PubChem (CID 67902325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).