3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid

C21H24O6S — CID 152713719

IUPAC3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid
SMILESO=C(O)CC(=O)CCCc1ccc(S(=O)(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C21H24O6S/c22-19(15-21(23)24)8-4-7-17-9-11-20(12-10-17)28(25,26)14-13-27-16-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,23,24)
InChIKeyZUDNQRMZFQPZQL-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.04
Rot. Bonds12

About 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid

3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid (PubChem CID 152713719) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid
PubChem CID152713719
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid
SMILESO=C(O)CC(=O)CCCc1ccc(S(=O)(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C21H24O6S/c22-19(15-21(23)24)8-4-7-17-9-11-20(12-10-17)28(25,26)14-13-27-16-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,23,24)
InChIKeyZUDNQRMZFQPZQL-UHFFFAOYSA-N
XLogP3.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.04
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-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
CID 54421848
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
4-(2-phenylmethoxyethyl)benzenesulfonamide
CID 70517905
methyl 3-oxo-6-phenylhexanoate
CID 12701554
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
2-phenylmethoxyethyl sulfanylmethyl carbonate
CID 139402472
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
4-[2-(3-phenylpropoxy)ethylsulfamoyl]butanoic acid
CID 174418153
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid?
The IUPAC name of 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid (CID 152713719) is 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid?
The canonical SMILES for 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid is O=C(O)CC(=O)CCCc1ccc(S(=O)(=O)CCOCc2ccccc2)cc1.
What is the InChIKey of 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid?
The InChIKey is ZUDNQRMZFQPZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c22-19(15-21(23)24)8-4-7-17-9-11-20(12-10-17)28(25,26)14-13-27-16-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,23,24).
What are the key properties of 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid?
3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid has a molecular weight of 404.48 g/mol, XLogP of 3.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-[4-(2-phenylmethoxyethylsulfonyl)phenyl]hexanoic acid is sourced from PubChem (CID 152713719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).