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

C14H22ClNO4S — CID 21407808

IUPAC(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride
SMILESCC(C)(C)N1COC(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
InChIKeyQAGWEKXTGLXISC-UHFFFAOYSA-N
MW335.85 g/mol
LogP2.27
Rot. Bonds4

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

(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride (PubChem CID 21407808) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride.

Molecular Properties

Compound Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride
PubChem CID21407808
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride
SMILESCC(C)(C)N1COC(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
InChIKeyQAGWEKXTGLXISC-UHFFFAOYSA-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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Related Compounds

[(5S)-3-tert-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 13178154
3-(1,1-Dimethylethyl)-5-((((4-methylphenyl)sulphonyl)oxy)methyl)oxazolidin-2-one
CID 3020360
1-(4-Fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
CID 103532798
1-(2-Fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
CID 113827048
(3S,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
CID 124681164
(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
CID 124681198
(3R,4R)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
CID 124681199
Ztpmsffdpjpjjb-uhfffaoysa-
CID 13285701
(3-Tert-butyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
CID 20528967
(3-Tert-butyl-2-methyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
CID 21322393
(3-Tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate
CID 21407805
(3-Tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate
CID 21407809

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride?
The IUPAC name of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride (CID 21407808) is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride.
What is the SMILES notation for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride?
The canonical SMILES for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride is CC(C)(C)N1COC(COS(=O)(=O)c2ccccc2)C1.Cl.
What is the InChIKey of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride?
The InChIKey is QAGWEKXTGLXISC-UHFFFAOYSA-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.
What are the key properties of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride?
(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 (3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride is sourced from PubChem (CID 21407808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).