3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid

C21H24O6S — CID 54421848

IUPAC3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
SMILESCC(=O)C(CCc1ccc(S(=O)(=O)CCOCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24O6S/c1-16(22)20(21(23)24)12-9-17-7-10-19(11-8-17)28(25,26)14-13-27-15-18-5-3-2-4-6-18/h2-8,10-11,20H,9,12-15H2,1H3,(H,23,24)
InChIKeyWBJHNRWIEHIUEH-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.90
Rot. Bonds11

About 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid

3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid (PubChem CID 54421848) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid.

Molecular Properties

Compound Name3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
PubChem CID54421848
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
SMILESCC(=O)C(CCc1ccc(S(=O)(=O)CCOCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24O6S/c1-16(22)20(21(23)24)12-9-17-7-10-19(11-8-17)28(25,26)14-13-27-15-18-5-3-2-4-6-18/h2-8,10-11,20H,9,12-15H2,1H3,(H,23,24)
InChIKeyWBJHNRWIEHIUEH-UHFFFAOYSA-N
XLogP2.90
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid
CID 152713719
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
4-(2-phenylmethoxyethyl)benzenesulfonamide
CID 70517905
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
CID 91234404
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid?
The IUPAC name of 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid (CID 54421848) is 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid.
What is the SMILES notation for 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid?
The canonical SMILES for 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid is CC(=O)C(CCc1ccc(S(=O)(=O)CCOCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid?
The InChIKey is WBJHNRWIEHIUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c1-16(22)20(21(23)24)12-9-17-7-10-19(11-8-17)28(25,26)14-13-27-15-18-5-3-2-4-6-18/h2-8,10-11,20H,9,12-15H2,1H3,(H,23,24).
What are the key properties of 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid?
3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid has a molecular weight of 404.48 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid is sourced from PubChem (CID 54421848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).