[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate

C11H17NO4S — CID 59366827

IUPAC[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate
SMILESCN[C@H](COC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H17NO4S/c1-9-4-6-10(7-5-9)17(13,14)16-11(12-2)8-15-3/h4-7,11-12H,8H2,1-3H3/t11-/m0/s1
InChIKeyZKXQSEZWBJAFHT-NSHDSACASA-N
MW259.33 g/mol
LogP0.89
Rot. Bonds6

About [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate

[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate (PubChem CID 59366827) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate
PubChem CID59366827
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate
SMILESCN[C@H](COC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H17NO4S/c1-9-4-6-10(7-5-9)17(13,14)16-11(12-2)8-15-3/h4-7,11-12H,8H2,1-3H3/t11-/m0/s1
InChIKeyZKXQSEZWBJAFHT-NSHDSACASA-N
XLogP0.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 171617041
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate (CID 59366827) is [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate is CN[C@H](COC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate?
The InChIKey is ZKXQSEZWBJAFHT-NSHDSACASA-N. The full InChI is InChI=1S/C11H17NO4S/c1-9-4-6-10(7-5-9)17(13,14)16-11(12-2)8-15-3/h4-7,11-12H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate?
[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate has a molecular weight of 259.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59366827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).