2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid

C12H16O5S — CID 102939645

IUPAC2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid
SMILESCC(CS(=O)(=O)COCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O5S/c1-10(12(13)14)8-18(15,16)9-17-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyYAUKFGKZASAFRX-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.30
Rot. Bonds7

About 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid

2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid (PubChem CID 102939645) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid
PubChem CID102939645
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid
SMILESCC(CS(=O)(=O)COCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16O5S/c1-10(12(13)14)8-18(15,16)9-17-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
InChIKeyYAUKFGKZASAFRX-UHFFFAOYSA-N
XLogP1.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
methylsulfonylmethoxymethylbenzene
CID 118027529
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
2-methyl-2-(phenylmethoxymethylsulfonyl)propanoic acid
CID 102939650
3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
CID 18522094
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
(2S)-5,5-dimethoxy-2-methylpentanoic acid;methane;(2S)-2-methyl-5,5-bis(phenylmethoxy)pentanoic acid
CID 159425765

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid (CID 102939645) is 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid is CC(CS(=O)(=O)COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid?
The InChIKey is YAUKFGKZASAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-10(12(13)14)8-18(15,16)9-17-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid?
2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid is sourced from PubChem (CID 102939645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).