(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate

C14H21NO4S — CID 21407809

IUPAC(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate
SMILESCC(C)(C)N1COC(COS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H21NO4S/c1-14(2,3)15-9-12(18-11-15)10-19-20(16,17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyDCEQIASOLBKLJA-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.85
Rot. Bonds4

About (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate

(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate (PubChem CID 21407809) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate
PubChem CID21407809
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate
SMILESCC(C)(C)N1COC(COS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H21NO4S/c1-14(2,3)15-9-12(18-11-15)10-19-20(16,17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyDCEQIASOLBKLJA-UHFFFAOYSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate?
The IUPAC name of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate (CID 21407809) is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate.
What is the SMILES notation for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate?
The canonical SMILES for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate is CC(C)(C)N1COC(COS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate?
The InChIKey is DCEQIASOLBKLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2,3)15-9-12(18-11-15)10-19-20(16,17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate?
(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate has a molecular weight of 299.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate is sourced from PubChem (CID 21407809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).