[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate

C12H11NO6S — CID 7678593

IUPAC[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6S/c1-20-10-3-2-7(6-8(10)13(16)17)11(14)19-9-4-5-18-12(9)15/h2-3,6,9H,4-5H2,1H3/t9-/m1/s1
InChIKeyLGUVJPIQLCDPCC-SECBINFHSA-N
MW297.29 g/mol
LogP1.79
Rot. Bonds4

About [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate

[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678593) has the molecular formula C12H11NO6S and a molecular weight of 297.29 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678593
Molecular FormulaC12H11NO6S
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Name[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6S/c1-20-10-3-2-7(6-8(10)13(16)17)11(14)19-9-4-5-18-12(9)15/h2-3,6,9H,4-5H2,1H3/t9-/m1/s1
InChIKeyLGUVJPIQLCDPCC-SECBINFHSA-N
XLogP1.79
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.79
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

[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
[(3R)-2-oxooxolan-3-yl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 40987282
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
[(3R)-2-oxooxolan-3-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7594952
[(3S)-2-oxooxolan-3-yl] 2-(2-nitrophenyl)acetate
CID 2373957
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
CID 83202866

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678593) is [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is LGUVJPIQLCDPCC-SECBINFHSA-N. The full InChI is InChI=1S/C12H11NO6S/c1-20-10-3-2-7(6-8(10)13(16)17)11(14)19-9-4-5-18-12(9)15/h2-3,6,9H,4-5H2,1H3/t9-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate?
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 297.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).