2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid

C12H16O5S — CID 102939650

IUPAC2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)COCc1ccccc1
InChIInChI=1S/C12H16O5S/c1-12(2,11(13)14)18(15,16)9-17-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyZIIPPLAEAHDOQN-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.44
Rot. Bonds6

About 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid

2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid (PubChem CID 102939650) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
PubChem CID102939650
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)COCc1ccccc1
InChIInChI=1S/C12H16O5S/c1-12(2,11(13)14)18(15,16)9-17-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
InChIKeyZIIPPLAEAHDOQN-UHFFFAOYSA-N
XLogP1.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-(phenylmethoxymethylsulfonyl)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

2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
methylsulfonylmethoxymethylbenzene
CID 118027529
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid
CID 102939645
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185
N-hydroxy-2-methyl-2-(3-phenylmethoxypropylsulfamoyl)propanamide
CID 18723044
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid (CID 102939650) is 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid is CC(C)(C(=O)O)S(=O)(=O)COCc1ccccc1.
What is the InChIKey of 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid?
The InChIKey is ZIIPPLAEAHDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-12(2,11(13)14)18(15,16)9-17-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid?
2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid is sourced from PubChem (CID 102939650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).