ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate

C15H19NO8S — CID 10643073

IUPACethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(CC(C)C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO8S/c1-4-23-15(18)14(17)13(9-10(2)3)24-25(21,22)12-7-5-11(6-8-12)16(19)20/h5-8,10,13H,4,9H2,1-3H3
InChIKeyYWAIUFNCEFTZLT-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.85
Rot. Bonds9

About ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate

ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate (PubChem CID 10643073) has the molecular formula C15H19NO8S and a molecular weight of 373.38 g/mol. Its IUPAC name is ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
PubChem CID10643073
Molecular FormulaC15H19NO8S
Molecular Weight373.38 g/mol
Exact Mass373.08
IUPAC Nameethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
SMILESCCOC(=O)C(=O)C(CC(C)C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO8S/c1-4-23-15(18)14(17)13(9-10(2)3)24-25(21,22)12-7-5-11(6-8-12)16(19)20/h5-8,10,13H,4,9H2,1-3H3
InChIKeyYWAIUFNCEFTZLT-UHFFFAOYSA-N
XLogP1.85
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.85
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
[(1S)-1-cyano-3-methylbutyl] 4-nitrobenzenesulfonate
CID 87531348
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate
CID 10318975
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate?
The IUPAC name of ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate (CID 10643073) is ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate.
What is the SMILES notation for ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate?
The canonical SMILES for ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate is CCOC(=O)C(=O)C(CC(C)C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate?
The InChIKey is YWAIUFNCEFTZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO8S/c1-4-23-15(18)14(17)13(9-10(2)3)24-25(21,22)12-7-5-11(6-8-12)16(19)20/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate?
ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate has a molecular weight of 373.38 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate is sourced from PubChem (CID 10643073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).