[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate

C11H15NO3S — CID 174643912

IUPAC[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCN2)cc1
InChIInChI=1S/C11H15NO3S/c1-9-2-4-11(5-3-9)16(13,14)15-8-10-6-7-12-10/h2-5,10,12H,6-8H2,1H3/t10-/m1/s1
InChIKeyOKYAXWGYPVGMEG-SNVBAGLBSA-N
MW241.31 g/mol
LogP1.06
Rot. Bonds4

About [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 174643912) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID174643912
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCN2)cc1
InChIInChI=1S/C11H15NO3S/c1-9-2-4-11(5-3-9)16(13,14)15-8-10-6-7-12-10/h2-5,10,12H,6-8H2,1H3/t10-/m1/s1
InChIKeyOKYAXWGYPVGMEG-SNVBAGLBSA-N
XLogP1.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121405173
[(3S)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121397206
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 98156354
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923

Frequently Asked Questions

What is the IUPAC name of [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate (CID 174643912) is [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCN2)cc1.
What is the InChIKey of [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OKYAXWGYPVGMEG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9-2-4-11(5-3-9)16(13,14)15-8-10-6-7-12-10/h2-5,10,12H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 241.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174643912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).