(3-acetylphenyl) 2-(methanesulfonamido)acetate

C11H13NO5S — CID 86119330

IUPAC(3-acetylphenyl) 2-(methanesulfonamido)acetate
SMILESCC(=O)c1cccc(OC(=O)CNS(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-8(13)9-4-3-5-10(6-9)17-11(14)7-12-18(2,15)16/h3-6,12H,7H2,1-2H3
InChIKeyDITGACCCHOWHRU-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.34
Rot. Bonds5

About (3-acetylphenyl) 2-(methanesulfonamido)acetate

(3-acetylphenyl) 2-(methanesulfonamido)acetate (PubChem CID 86119330) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is (3-acetylphenyl) 2-(methanesulfonamido)acetate.

Molecular Properties

Compound Name(3-acetylphenyl) 2-(methanesulfonamido)acetate
PubChem CID86119330
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name(3-acetylphenyl) 2-(methanesulfonamido)acetate
SMILESCC(=O)c1cccc(OC(=O)CNS(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-8(13)9-4-3-5-10(6-9)17-11(14)7-12-18(2,15)16/h3-6,12H,7H2,1-2H3
InChIKeyDITGACCCHOWHRU-UHFFFAOYSA-N
XLogP0.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 110670911
(3-acetylphenyl) carbonochloridate
CID 13097700
(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
(3-acetylphenyl) 2-(2,4,5-trichlorophenoxy)acetate
CID 7924233

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 2-(methanesulfonamido)acetate?
The IUPAC name of (3-acetylphenyl) 2-(methanesulfonamido)acetate (CID 86119330) is (3-acetylphenyl) 2-(methanesulfonamido)acetate.
What is the SMILES notation for (3-acetylphenyl) 2-(methanesulfonamido)acetate?
The canonical SMILES for (3-acetylphenyl) 2-(methanesulfonamido)acetate is CC(=O)c1cccc(OC(=O)CNS(C)(=O)=O)c1.
What is the InChIKey of (3-acetylphenyl) 2-(methanesulfonamido)acetate?
The InChIKey is DITGACCCHOWHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-8(13)9-4-3-5-10(6-9)17-11(14)7-12-18(2,15)16/h3-6,12H,7H2,1-2H3.
What are the key properties of (3-acetylphenyl) 2-(methanesulfonamido)acetate?
(3-acetylphenyl) 2-(methanesulfonamido)acetate has a molecular weight of 271.29 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 2-(methanesulfonamido)acetate is sourced from PubChem (CID 86119330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).