propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate

C14H19NO6S — CID 23034230

IUPACpropan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate
SMILESCC(=O)NC(C(=O)OC(C)C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO6S/c1-9(2)20-14(17)13(15-10(3)16)11-5-7-12(8-6-11)21-22(4,18)19/h5-9,13H,1-4H3,(H,15,16)
InChIKeyYHFBDUGOOXOFQU-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.15
Rot. Bonds6

About propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate

propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate (PubChem CID 23034230) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate
PubChem CID23034230
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namepropan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate
SMILESCC(=O)NC(C(=O)OC(C)C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO6S/c1-9(2)20-14(17)13(15-10(3)16)11-5-7-12(8-6-11)21-22(4,18)19/h5-9,13H,1-4H3,(H,15,16)
InChIKeyYHFBDUGOOXOFQU-UHFFFAOYSA-N
XLogP1.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913
[4-(1-methoxyethyl)phenyl] methanesulfonate
CID 87297975
propan-2-yl 3-(acetamidomethyl)-4-(4-methylsulfonyloxyphenyl)butanoate
CID 87297010
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate?
The IUPAC name of propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate (CID 23034230) is propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate?
The canonical SMILES for propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate is CC(=O)NC(C(=O)OC(C)C)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate?
The InChIKey is YHFBDUGOOXOFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-9(2)20-14(17)13(15-10(3)16)11-5-7-12(8-6-11)21-22(4,18)19/h5-9,13H,1-4H3,(H,15,16).
What are the key properties of propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate?
propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate has a molecular weight of 329.37 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetamido-2-(4-methylsulfonyloxyphenyl)acetate is sourced from PubChem (CID 23034230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).