(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate

C13H15NO8S — CID 27026883

IUPAC(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(C)OC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO8S/c1-8(2)22-12(15)7-21-13(16)9-4-5-11(23(3,19)20)10(6-9)14(17)18/h4-6,8H,7H2,1-3H3
InChIKeyONRNYISAGAKXDU-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.11
Rot. Bonds6

About (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate

(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 27026883) has the molecular formula C13H15NO8S and a molecular weight of 345.33 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
PubChem CID27026883
Molecular FormulaC13H15NO8S
Molecular Weight345.33 g/mol
Exact Mass345.05
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(C)OC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO8S/c1-8(2)22-12(15)7-21-13(16)9-4-5-11(23(3,19)20)10(6-9)14(17)18/h4-6,8H,7H2,1-3H3
InChIKeyONRNYISAGAKXDU-UHFFFAOYSA-N
XLogP1.11
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 24653200
[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623864
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate (CID 27026883) is (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate is CC(C)OC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is ONRNYISAGAKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO8S/c1-8(2)22-12(15)7-21-13(16)9-4-5-11(23(3,19)20)10(6-9)14(17)18/h4-6,8H,7H2,1-3H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate?
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 345.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 27026883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).