(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate

C15H23NO4S — CID 175064868

IUPAC(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CN(Cc2ccccc2)C(C)(C)CO1
InChIInChI=1S/C15H23NO4S/c1-4-21(17,18)20-14-11-16(15(2,3)12-19-14)10-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3
InChIKeyFSEDDPMDUOWPDT-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.99
Rot. Bonds5

About (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate

(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate (PubChem CID 175064868) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate
PubChem CID175064868
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CN(Cc2ccccc2)C(C)(C)CO1
InChIInChI=1S/C15H23NO4S/c1-4-21(17,18)20-14-11-16(15(2,3)12-19-14)10-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3
InChIKeyFSEDDPMDUOWPDT-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate
CID 175064867
1-[(2S)-4-benzyl-5,5-dimethylmorpholin-2-yl]-2,2-dimethylpropan-1-ol
CID 162723839
2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
CID 11389846
5,5-dimethyl-2-phenyl-4-(3-phenylpropylsulfonyl)morpholine
CID 110327404
(5S)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985399
(5R)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985398
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
2,4,4-trimethyl-3-(3-phenylpropylsulfonyl)-1,3-oxazolidine
CID 110740910
ethyl 5,5-dimethyl-2-(2-phenylethyl)morpholine-4-carboxylate
CID 110707040
ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
CID 129410416
2-(1-benzyl-5,5-dimethylpyrrolidin-3-yl)ethanamine
CID 117018668
2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
CID 110643844

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate?
The IUPAC name of (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate (CID 175064868) is (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate.
What is the SMILES notation for (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate?
The canonical SMILES for (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate is CCS(=O)(=O)OC1CN(Cc2ccccc2)C(C)(C)CO1.
What is the InChIKey of (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate?
The InChIKey is FSEDDPMDUOWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-21(17,18)20-14-11-16(15(2,3)12-19-14)10-13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3.
What are the key properties of (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate?
(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate is sourced from PubChem (CID 175064868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).