(2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate

C11H13NO5S — CID 14456891

IUPAC(2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(=O)N2)cc1
InChIInChI=1S/C11H13NO5S/c1-8-2-4-10(5-3-8)18(14,15)17-7-9-6-16-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13)
InChIKeyXZXRYNVWWTZADH-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.81
Rot. Bonds4

About (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate

(2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 14456891) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID14456891
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(=O)N2)cc1
InChIInChI=1S/C11H13NO5S/c1-8-2-4-10(5-3-8)18(14,15)17-7-9-6-16-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13)
InChIKeyXZXRYNVWWTZADH-UHFFFAOYSA-N
XLogP0.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate (CID 14456891) is (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(=O)N2)cc1.
What is the InChIKey of (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is XZXRYNVWWTZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-8-2-4-10(5-3-8)18(14,15)17-7-9-6-16-11(13)12-9/h2-5,9H,6-7H2,1H3,(H,12,13).
What are the key properties of (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate?
(2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 271.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-oxazolidin-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14456891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).