2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid

C12H16N2O5S — CID 139763391

IUPAC2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid
SMILESCCN(N=C(C)C(=O)O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-4-14(13-9(2)12(15)16)10-7-5-6-8-11(10)19-20(3,17)18/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyALGJXWTZBYTBQD-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.31
Rot. Bonds6

About 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid

2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid (PubChem CID 139763391) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid
PubChem CID139763391
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid
SMILESCCN(N=C(C)C(=O)O)c1ccccc1OS(C)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-4-14(13-9(2)12(15)16)10-7-5-6-8-11(10)19-20(3,17)18/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyALGJXWTZBYTBQD-UHFFFAOYSA-N
XLogP1.31
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-(2-methylsulfonyloxyphenyl)carbamic acid
CID 154249562
(2-hydroxyphenyl) methanesulfonate
CID 13248339
[2-(propanoylamino)phenyl] methanesulfonate
CID 117063581
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
CID 87179343
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
N,N-diethyl-3-(N-methylsulfonyl-2-phenoxyanilino)propanamide
CID 113146440
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
[5-amino-2-(diethylcarbamoyl)phenyl] methanesulfonate
CID 123498566
methyl 2-(2-methylsulfonyloxyphenyl)butanoate
CID 87442000
2-(2-methylsulfonyloxyphenyl)-2-phenylmethoxyacetic acid
CID 23034370
N-ethyl-N-(2-methoxyphenyl)benzamide
CID 138322543
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid?
The IUPAC name of 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid (CID 139763391) is 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid.
What is the SMILES notation for 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid?
The canonical SMILES for 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid is CCN(N=C(C)C(=O)O)c1ccccc1OS(C)(=O)=O.
What is the InChIKey of 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid?
The InChIKey is ALGJXWTZBYTBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-4-14(13-9(2)12(15)16)10-7-5-6-8-11(10)19-20(3,17)18/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid?
2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-methylsulfonyloxyphenyl)hydrazinylidene]propanoic acid is sourced from PubChem (CID 139763391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).