[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate

C13H15NO5S — CID 2794013

IUPAC[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate
SMILESC=CCN1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C13H15NO5S/c1-3-8-14-9-12(18-13(14)15)19-20(16,17)11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3/t12-/m1/s1
InChIKeyVJICWLCWBBVSMK-GFCCVEGCSA-N
MW297.33 g/mol
LogP1.66
Rot. Bonds5

About [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate

[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate (PubChem CID 2794013) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate
PubChem CID2794013
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate
SMILESC=CCN1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C13H15NO5S/c1-3-8-14-9-12(18-13(14)15)19-20(16,17)11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3/t12-/m1/s1
InChIKeyVJICWLCWBBVSMK-GFCCVEGCSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate
CID 2794015
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 87702131
CID 87702131
(NE)-4-methyl-N-(1-prop-2-enylpiperidin-2-ylidene)benzenesulfonamide
CID 44597895
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate
CID 174991999
(3R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-1-prop-2-enylpiperidine-2,6-dione
CID 101351558

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate (CID 2794013) is [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate is C=CCN1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)OC1=O.
What is the InChIKey of [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate?
The InChIKey is VJICWLCWBBVSMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-8-14-9-12(18-13(14)15)19-20(16,17)11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3/t12-/m1/s1.
What are the key properties of [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate?
[(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate has a molecular weight of 297.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-oxo-3-prop-2-enyl-1,3-oxazolidin-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2794013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).