[1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate

C13H15NO6S — CID 155891764

IUPAC[1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C(=O)N2CCOC2=O)cc1
InChIInChI=1S/C13H15NO6S/c1-9-3-5-11(6-4-9)21(17,18)20-10(2)12(15)14-7-8-19-13(14)16/h3-6,10H,7-8H2,1-2H3
InChIKeyOSEFBWKXIBZBQU-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.07
Rot. Bonds4

About [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate

[1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 155891764) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate
PubChem CID155891764
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name[1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C(=O)N2CCOC2=O)cc1
InChIInChI=1S/C13H15NO6S/c1-9-3-5-11(6-4-9)21(17,18)20-10(2)12(15)14-7-8-19-13(14)16/h3-6,10H,7-8H2,1-2H3
InChIKeyOSEFBWKXIBZBQU-UHFFFAOYSA-N
XLogP1.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
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 [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate (CID 155891764) is [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C(=O)N2CCOC2=O)cc1.
What is the InChIKey of [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OSEFBWKXIBZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-9-3-5-11(6-4-9)21(17,18)20-10(2)12(15)14-7-8-19-13(14)16/h3-6,10H,7-8H2,1-2H3.
What are the key properties of [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate?
[1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 313.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155891764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).