[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate

C11H13NO6S — CID 163999292

IUPAC[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate
SMILESCN1C[C@@H](COS(=O)(=O)c2cccc(O)c2)OC1=O
InChIInChI=1S/C11H13NO6S/c1-12-6-9(18-11(12)14)7-17-19(15,16)10-4-2-3-8(13)5-10/h2-5,9,13H,6-7H2,1H3/t9-/m0/s1
InChIKeyUHNGDIPYTAQRMR-VIFPVBQESA-N
MW287.29 g/mol
LogP0.55
Rot. Bonds4

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

[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate (PubChem CID 163999292) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate
PubChem CID163999292
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate
SMILESCN1C[C@@H](COS(=O)(=O)c2cccc(O)c2)OC1=O
InChIInChI=1S/C11H13NO6S/c1-12-6-9(18-11(12)14)7-17-19(15,16)10-4-2-3-8(13)5-10/h2-5,9,13H,6-7H2,1H3/t9-/m0/s1
InChIKeyUHNGDIPYTAQRMR-VIFPVBQESA-N
XLogP0.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate?
The IUPAC name of [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate (CID 163999292) is [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate.
What is the SMILES notation for [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate?
The canonical SMILES for [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate is CN1C[C@@H](COS(=O)(=O)c2cccc(O)c2)OC1=O.
What is the InChIKey of [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate?
The InChIKey is UHNGDIPYTAQRMR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13NO6S/c1-12-6-9(18-11(12)14)7-17-19(15,16)10-4-2-3-8(13)5-10/h2-5,9,13H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate?
[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate has a molecular weight of 287.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate is sourced from PubChem (CID 163999292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).