(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate

C13H19NO4S — CID 57009447

IUPAC(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(C)OC(C)C2)cc1
InChIInChI=1S/C13H19NO4S/c1-10-4-6-13(7-5-10)19(15,16)18-14-8-11(2)17-12(3)9-14/h4-7,11-12H,8-9H2,1-3H3
InChIKeyIZAGLROFJPLCEA-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.72
Rot. Bonds3

About (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate

(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate (PubChem CID 57009447) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
PubChem CID57009447
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CC(C)OC(C)C2)cc1
InChIInChI=1S/C13H19NO4S/c1-10-4-6-13(7-5-10)19(15,16)18-14-8-11(2)17-12(3)9-14/h4-7,11-12H,8-9H2,1-3H3
InChIKeyIZAGLROFJPLCEA-UHFFFAOYSA-N
XLogP1.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[3-(3,4-dimethylphenyl)azetidin-1-yl] 4-methylbenzenesulfonate
CID 139510290
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl] 4-methylbenzenesulfonate
CID 99962815
(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
CID 87566244
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 49190772
(3,5-dioxo-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl) 4-methylbenzenesulfonate
CID 87652081
2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate
CID 142626993
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate (CID 57009447) is (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CC(C)OC(C)C2)cc1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is IZAGLROFJPLCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10-4-6-13(7-5-10)19(15,16)18-14-8-11(2)17-12(3)9-14/h4-7,11-12H,8-9H2,1-3H3.
What are the key properties of (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate?
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 285.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57009447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).