2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate

C13H21NO4S — CID 142626993

IUPAC2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate
SMILESCC1C[NH2+]CC(C)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H13NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-7-4-6(2)8-5/h2-5H,1H3,(H,8,9,10);5-7H,3-4H2,1-2H3
InChIKeyRSCNKSMALSYWMS-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.26
Rot. Bonds1

About 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate

2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate (PubChem CID 142626993) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate
PubChem CID142626993
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate
SMILESCC1C[NH2+]CC(C)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H13NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-7-4-6(2)8-5/h2-5H,1H3,(H,8,9,10);5-7H,3-4H2,1-2H3
InChIKeyRSCNKSMALSYWMS-UHFFFAOYSA-N
XLogP0.26
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
CID 22936757
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 49190772
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate?
The IUPAC name of 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate (CID 142626993) is 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate is CC1C[NH2+]CC(C)O1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate?
The InChIKey is RSCNKSMALSYWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H13NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-7-4-6(2)8-5/h2-5H,1H3,(H,8,9,10);5-7H,3-4H2,1-2H3.
What are the key properties of 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate?
2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate has a molecular weight of 287.38 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 142626993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).