[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride

C14H22ClNO4S — CID 88827517

IUPAC[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride
SMILESCC(C)(C)N1CO[C@H](COS(=O)(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C14H21NO4S.ClH/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;1H/t12-;/m0./s1
InChIKeyQAGWEKXTGLXISC-YDALLXLXSA-N
MW335.85 g/mol
LogP2.27
Rot. Bonds4

About [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride

[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride (PubChem CID 88827517) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride
PubChem CID88827517
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride
SMILESCC(C)(C)N1CO[C@H](COS(=O)(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C14H21NO4S.ClH/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;1H/t12-;/m0./s1
InChIKeyQAGWEKXTGLXISC-YDALLXLXSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 52.27
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 [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride?
The IUPAC name of [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride (CID 88827517) is [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride.
What is the SMILES notation for [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride?
The canonical SMILES for [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride is CC(C)(C)N1CO[C@H](COS(=O)(=O)c2ccccc2)C1.Cl.
What is the InChIKey of [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride?
The InChIKey is QAGWEKXTGLXISC-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21NO4S.ClH/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;1H/t12-;/m0./s1.
What are the key properties of [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride?
[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride has a molecular weight of 335.85 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride is sourced from PubChem (CID 88827517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).