[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate

C12H14N2O7S — CID 59735294

IUPAC[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
SMILESCCN1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C12H14N2O7S/c1-2-13-7-10(21-12(13)15)8-20-22(18,19)11-5-3-9(4-6-11)14(16)17/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyHQMXOCKKGZAYDC-JTQLQIEISA-N
MW330.32 g/mol
LogP1.14
Rot. Bonds6

About [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate

[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate (PubChem CID 59735294) has the molecular formula C12H14N2O7S and a molecular weight of 330.32 g/mol. Its IUPAC name is [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
PubChem CID59735294
Molecular FormulaC12H14N2O7S
Molecular Weight330.32 g/mol
Exact Mass330.05
IUPAC Name[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate
SMILESCCN1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C12H14N2O7S/c1-2-13-7-10(21-12(13)15)8-20-22(18,19)11-5-3-9(4-6-11)14(16)17/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyHQMXOCKKGZAYDC-JTQLQIEISA-N
XLogP1.14
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.14
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate with MolForge

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Related Compounds

oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
(5R)-5-[(3-nitrophenyl)sulfonyloxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 155338217
[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate
CID 87940237
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)methyl-trimethylazanium
CID 10615133
(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59735366
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate?
The IUPAC name of [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate (CID 59735294) is [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate.
What is the SMILES notation for [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate?
The canonical SMILES for [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate is CCN1C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)OC1=O.
What is the InChIKey of [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate?
The InChIKey is HQMXOCKKGZAYDC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O7S/c1-2-13-7-10(21-12(13)15)8-20-22(18,19)11-5-3-9(4-6-11)14(16)17/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1.
What are the key properties of [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate?
[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate has a molecular weight of 330.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 59735294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).