methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate

C11H11NO6S — CID 3015316

IUPACmethyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate
SMILESCOC(=O)CSc1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(12(15)16)5-8(9)11(14)18-2/h3-5H,6H2,1-2H3
InChIKeyPJPCSHBTNKBEBS-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.65
Rot. Bonds5

About methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate

methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate (PubChem CID 3015316) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate
PubChem CID3015316
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate
SMILESCOC(=O)CSc1ccc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(12(15)16)5-8(9)11(14)18-2/h3-5H,6H2,1-2H3
InChIKeyPJPCSHBTNKBEBS-UHFFFAOYSA-N
XLogP1.65
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate (CID 3015316) is methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate is COC(=O)CSc1ccc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate?
The InChIKey is PJPCSHBTNKBEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-17-10(13)6-19-9-4-3-7(12(15)16)5-8(9)11(14)18-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate?
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate has a molecular weight of 285.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 3015316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).