[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate

C12H15NO5S — CID 121405173

IUPAC[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COCC(=O)N2)cc1
InChIInChI=1S/C12H15NO5S/c1-9-2-4-11(5-3-9)19(15,16)18-7-10-6-17-8-12(14)13-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyHDGQSHPUGAJPKD-SNVBAGLBSA-N
MW285.32 g/mol
LogP0.22
Rot. Bonds4

About [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 121405173) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID121405173
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COCC(=O)N2)cc1
InChIInChI=1S/C12H15NO5S/c1-9-2-4-11(5-3-9)19(15,16)18-7-10-6-17-8-12(14)13-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyHDGQSHPUGAJPKD-SNVBAGLBSA-N
XLogP0.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.22
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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Related Compounds

[(3S)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121397206
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
CID 157192430
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate (CID 121405173) is [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COCC(=O)N2)cc1.
What is the InChIKey of [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HDGQSHPUGAJPKD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9-2-4-11(5-3-9)19(15,16)18-7-10-6-17-8-12(14)13-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 285.32 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 121405173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).