[4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate

C10H13NO5S — CID 23034114

IUPAC[4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate
SMILESCOC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H13NO5S/c1-15-9(10(11)12)7-3-5-8(6-4-7)16-17(2,13)14/h3-6,9H,1-2H3,(H2,11,12)
InChIKeyJHKUXICJMBQYMN-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.20
Rot. Bonds5

About [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate

[4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate (PubChem CID 23034114) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate
PubChem CID23034114
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name[4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate
SMILESCOC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C10H13NO5S/c1-15-9(10(11)12)7-3-5-8(6-4-7)16-17(2,13)14/h3-6,9H,1-2H3,(H2,11,12)
InChIKeyJHKUXICJMBQYMN-UHFFFAOYSA-N
XLogP0.20
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(2S)-2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 117845119
p-Methoxymandelamide
CID 45121941
2-Amino-2-oxo-1-phenylethyl methanesulfonate
CID 57276683
[2-Amino-1-(4-methoxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 90789930
2-Ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 141089250
2-(2,6-Difluoro-4-methoxyphenyl)-2-ethoxyacetamide
CID 153729278
[(1R)-2-amino-1-(4-methoxyphenyl)-2-oxoethyl] acetate
CID 134988655
2-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylacetamide
CID 45829164
N-methylsulfonyl-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 47568031
2-(3,4-difluorophenoxy)-N-methylsulfonyl-2-phenylacetamide
CID 72020968
(2R)-2-(3,4-difluorophenoxy)-N-methylsulfonyl-2-phenylacetamide
CID 96484032
(2S)-2-(3,4-difluorophenoxy)-N-methylsulfonyl-2-phenylacetamide
CID 96484033

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate (CID 23034114) is [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate is COC(C(N)=O)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate?
The InChIKey is JHKUXICJMBQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-15-9(10(11)12)7-3-5-8(6-4-7)16-17(2,13)14/h3-6,9H,1-2H3,(H2,11,12).
What are the key properties of [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate?
[4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate has a molecular weight of 259.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-1-methoxy-2-oxoethyl)phenyl] methanesulfonate is sourced from PubChem (CID 23034114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).