ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate

C16H15NO6S — CID 11057204

IUPACethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c1-2-23-16(18)15(12-8-10-13(11-9-12)17(19)20)24(21,22)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
InChIKeyXWBGEFOSQWGYKB-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate

ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate (PubChem CID 11057204) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
PubChem CID11057204
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Nameethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c1-2-23-16(18)15(12-8-10-13(11-9-12)17(19)20)24(21,22)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
InChIKeyXWBGEFOSQWGYKB-UHFFFAOYSA-N
XLogP2.67
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate (CID 11057204) is ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate is CCOC(=O)C(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate?
The InChIKey is XWBGEFOSQWGYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-2-23-16(18)15(12-8-10-13(11-9-12)17(19)20)24(21,22)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate?
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate has a molecular weight of 349.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 11057204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).