4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate

C11H10NO6S- — CID 3490941

IUPAC4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
SMILESCCOC(=O)CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6S/c1-2-18-10(13)6-19-9-4-3-7(11(14)15)5-8(9)12(16)17/h3-5H,2,6H2,1H3,(H,14,15)/p-1
InChIKeyJFFSVJCOFFOCKB-UHFFFAOYSA-M
MW284.27 g/mol
LogP0.61
Rot. Bonds6

About 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate

4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate (PubChem CID 3490941) has the molecular formula C11H10NO6S- and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
PubChem CID3490941
Molecular FormulaC11H10NO6S-
Molecular Weight284.27 g/mol
Exact Mass284.02
IUPAC Name4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
SMILESCCOC(=O)CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6S/c1-2-18-10(13)6-19-9-4-3-7(11(14)15)5-8(9)12(16)17/h3-5H,2,6H2,1H3,(H,14,15)/p-1
InChIKeyJFFSVJCOFFOCKB-UHFFFAOYSA-M
XLogP0.61
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.61
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'}

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Related Compounds

ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
CID 4117621
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate (CID 3490941) is 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate is CCOC(=O)CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
The InChIKey is JFFSVJCOFFOCKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO6S/c1-2-18-10(13)6-19-9-4-3-7(11(14)15)5-8(9)12(16)17/h3-5H,2,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate?
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate has a molecular weight of 284.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 3490941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).