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

C21H24O5S — CID 150258049

IUPAC3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid
SMILESO=C(O)CC(=O)CCCc1ccc(S(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C21H24O5S/c22-19(15-21(23)24)8-4-7-17-9-11-20(12-10-17)27(25)14-13-26-16-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,23,24)
InChIKeyGAYXNCDPECWECN-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.38
Rot. Bonds12

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

3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid (PubChem CID 150258049) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid
PubChem CID150258049
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid
SMILESO=C(O)CC(=O)CCCc1ccc(S(=O)CCOCc2ccccc2)cc1
InChIInChI=1S/C21H24O5S/c22-19(15-21(23)24)8-4-7-17-9-11-20(12-10-17)27(25)14-13-26-16-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,23,24)
InChIKeyGAYXNCDPECWECN-UHFFFAOYSA-N
XLogP3.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
5-{4-hydroxy-6-oxo-2-phenyl-5-[(2-phenylethyl)sulfanyl]-3,6-dihydro-2H-pyran-2-yl}pentanoic acid
CID 91895558
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
6-hydroxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11583709
Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate
CID 132093030
benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
CID 58525990
3-[(3,4-Difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfinylphenyl)furan-2-one
CID 69840194
Benzyl 2-(4-methylphenyl)sulfinylacetate
CID 85151941

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid?
The IUPAC name of 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid (CID 150258049) is 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid?
The canonical SMILES for 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid is O=C(O)CC(=O)CCCc1ccc(S(=O)CCOCc2ccccc2)cc1.
What is the InChIKey of 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid?
The InChIKey is GAYXNCDPECWECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5S/c22-19(15-21(23)24)8-4-7-17-9-11-20(12-10-17)27(25)14-13-26-16-18-5-2-1-3-6-18/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-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid?
3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid has a molecular weight of 388.49 g/mol, XLogP of 3.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid is sourced from PubChem (CID 150258049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).