3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid

C12H16O5S — CID 64558648

IUPAC3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid
SMILESCOCCS(=O)(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-17-7-8-18(15,16)9-11(12(13)14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,14)
InChIKeyFUBMRXDWYQBNAD-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.92
Rot. Bonds7

About 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid

3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid (PubChem CID 64558648) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid
PubChem CID64558648
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid
SMILESCOCCS(=O)(=O)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-17-7-8-18(15,16)9-11(12(13)14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,14)
InChIKeyFUBMRXDWYQBNAD-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
3-(3-methoxypropylsulfonylamino)-2-phenylpropanoic acid
CID 63290449
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
6-methoxy-4-methyl-2-phenylhexanoic acid
CID 116500424
3-(3-methoxypropylamino)-2-phenylpropanoic acid
CID 64565855
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
2-methoxy-N-(1-phenylethyl)ethanesulfonamide
CID 71683981
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2,3-diphenylpropanoic acid
CID 737125
5-(4-methoxyphenyl)-2-phenylpentanoic acid
CID 81008725

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid (CID 64558648) is 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid is COCCS(=O)(=O)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid?
The InChIKey is FUBMRXDWYQBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-17-7-8-18(15,16)9-11(12(13)14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,14).
What are the key properties of 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid?
3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid has a molecular weight of 272.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid is sourced from PubChem (CID 64558648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).