ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate

C17H15NO7S — CID 11890857

IUPACethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C[S@](=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7S/c1-2-24-17(20)12-7-3-5-9-14(12)25-16(19)11-26(23)15-10-6-4-8-13(15)18(21)22/h3-10H,2,11H2,1H3/t26-/m0/s1
InChIKeyJWZXHNKCBPUKSX-SANMLTNESA-N
MW377.37 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate

ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate (PubChem CID 11890857) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate
PubChem CID11890857
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Nameethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C[S@](=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO7S/c1-2-24-17(20)12-7-3-5-9-14(12)25-16(19)11-26(23)15-10-6-4-8-13(15)18(21)22/h3-10H,2,11H2,1H3/t26-/m0/s1
InChIKeyJWZXHNKCBPUKSX-SANMLTNESA-N
XLogP2.48
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.48
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate?
The IUPAC name of ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate (CID 11890857) is ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate.
What is the SMILES notation for ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate?
The canonical SMILES for ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate is CCOC(=O)c1ccccc1OC(=O)C[S@](=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate?
The InChIKey is JWZXHNKCBPUKSX-SANMLTNESA-N. The full InChI is InChI=1S/C17H15NO7S/c1-2-24-17(20)12-7-3-5-9-14(12)25-16(19)11-26(23)15-10-6-4-8-13(15)18(21)22/h3-10H,2,11H2,1H3/t26-/m0/s1.
What are the key properties of ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate?
ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate has a molecular weight of 377.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate is sourced from PubChem (CID 11890857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).