[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate

C15H17NO10S — CID 10318975

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate
SMILESCOC(=O)[C@H](C)OC(=O)CC(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C15H17NO10S/c1-9(17)13(8-14(18)25-10(2)15(19)24-3)26-27(22,23)12-6-4-11(5-7-12)16(20)21/h4-7,10,13H,8H2,1-3H3/t10-,13?/m0/s1
InChIKeyUOJANIKMWZFQED-NKUHCKNESA-N
MW403.37 g/mol
LogP0.75
Rot. Bonds9

About [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate (PubChem CID 10318975) has the molecular formula C15H17NO10S and a molecular weight of 403.37 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate
PubChem CID10318975
Molecular FormulaC15H17NO10S
Molecular Weight403.37 g/mol
Exact Mass403.06
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate
SMILESCOC(=O)[C@H](C)OC(=O)CC(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C15H17NO10S/c1-9(17)13(8-14(18)25-10(2)15(19)24-3)26-27(22,23)12-6-4-11(5-7-12)16(20)21/h4-7,10,13H,8H2,1-3H3/t10-,13?/m0/s1
InChIKeyUOJANIKMWZFQED-NKUHCKNESA-N
XLogP0.75
TPSA156.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate (CID 10318975) is [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate is COC(=O)[C@H](C)OC(=O)CC(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate?
The InChIKey is UOJANIKMWZFQED-NKUHCKNESA-N. The full InChI is InChI=1S/C15H17NO10S/c1-9(17)13(8-14(18)25-10(2)15(19)24-3)26-27(22,23)12-6-4-11(5-7-12)16(20)21/h4-7,10,13H,8H2,1-3H3/t10-,13?/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate?
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate has a molecular weight of 403.37 g/mol, XLogP of 0.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] 3-(4-nitrophenyl)sulfonyloxy-4-oxopentanoate is sourced from PubChem (CID 10318975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).