(2-amino-2-oxo-1-phenylethyl) methanesulfonate

C9H11NO4S — CID 57276683

IUPAC(2-amino-2-oxo-1-phenylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(C(N)=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-15(12,13)14-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,10,11)
InChIKeyRXIMSWPCVJCPBO-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.19
Rot. Bonds4

About (2-amino-2-oxo-1-phenylethyl) methanesulfonate

(2-amino-2-oxo-1-phenylethyl) methanesulfonate (PubChem CID 57276683) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) methanesulfonate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) methanesulfonate
PubChem CID57276683
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name(2-amino-2-oxo-1-phenylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(C(N)=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-15(12,13)14-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,10,11)
InChIKeyRXIMSWPCVJCPBO-UHFFFAOYSA-N
XLogP0.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
2-benzhydryloxy-2-phenylacetamide
CID 54041521
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
2-phenyl-2-sulfamoyloxyacetic acid
CID 19108711
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
2-[dibromo(hydroxy)methoxy]-2-phenylacetamide
CID 20847466
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate
CID 134282031
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) methanesulfonate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) methanesulfonate (CID 57276683) is (2-amino-2-oxo-1-phenylethyl) methanesulfonate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) methanesulfonate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) methanesulfonate is CS(=O)(=O)OC(C(N)=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) methanesulfonate?
The InChIKey is RXIMSWPCVJCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-15(12,13)14-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,10,11).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) methanesulfonate?
(2-amino-2-oxo-1-phenylethyl) methanesulfonate has a molecular weight of 229.26 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) methanesulfonate is sourced from PubChem (CID 57276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).