methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate

C16H15NO7S — CID 14875683

IUPACmethyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO7S/c1-23-16(18)15(11-12-5-3-2-4-6-12)24-25(21,22)14-9-7-13(8-10-14)17(19)20/h2-10,15H,11H2,1H3
InChIKeyCENDXZANNRQKTH-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.08
Rot. Bonds7

About methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate

methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate (PubChem CID 14875683) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
PubChem CID14875683
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Namemethyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO7S/c1-23-16(18)15(11-12-5-3-2-4-6-12)24-25(21,22)14-9-7-13(8-10-14)17(19)20/h2-10,15H,11H2,1H3
InChIKeyCENDXZANNRQKTH-UHFFFAOYSA-N
XLogP2.08
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
The IUPAC name of methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate (CID 14875683) is methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
The InChIKey is CENDXZANNRQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S/c1-23-16(18)15(11-12-5-3-2-4-6-12)24-25(21,22)14-9-7-13(8-10-14)17(19)20/h2-10,15H,11H2,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate?
methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate has a molecular weight of 365.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate is sourced from PubChem (CID 14875683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).