3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid

C26H42O8S — CID 19922050

IUPAC3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
SMILESCOC(=O)CCCCCCCCOc1cccc(CCCCCCOS(C)(=O)=O)c1CCC(=O)O
InChIInChI=1S/C26H42O8S/c1-32-26(29)17-10-5-3-4-7-11-20-33-24-16-13-15-22(23(24)18-19-25(27)28)14-9-6-8-12-21-34-35(2,30)31/h13,15-16H,3-12,14,17-21H2,1-2H3,(H,27,28)
InChIKeyZUAVFTZUFPKFIJ-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.07
Rot. Bonds21

About 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid

3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid (PubChem CID 19922050) has the molecular formula C26H42O8S and a molecular weight of 514.68 g/mol. Its IUPAC name is 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
PubChem CID19922050
Molecular FormulaC26H42O8S
Molecular Weight514.68 g/mol
Exact Mass514.26
IUPAC Name3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
SMILESCOC(=O)CCCCCCCCOc1cccc(CCCCCCOS(C)(=O)=O)c1CCC(=O)O
InChIInChI=1S/C26H42O8S/c1-32-26(29)17-10-5-3-4-7-11-20-33-24-16-13-15-22(23(24)18-19-25(27)28)14-9-6-8-12-21-34-35(2,30)31/h13,15-16H,3-12,14,17-21H2,1-2H3,(H,27,28)
InChIKeyZUAVFTZUFPKFIJ-UHFFFAOYSA-N
XLogP5.07
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19921946
3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19922034
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 54160555
3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid
CID 140974935
6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
CID 10460591
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
CID 54122061
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
CID 14330011
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid (CID 19922050) is 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid is COC(=O)CCCCCCCCOc1cccc(CCCCCCOS(C)(=O)=O)c1CCC(=O)O.
What is the InChIKey of 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid?
The InChIKey is ZUAVFTZUFPKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O8S/c1-32-26(29)17-10-5-3-4-7-11-20-33-24-16-13-15-22(23(24)18-19-25(27)28)14-9-6-8-12-21-34-35(2,30)31/h13,15-16H,3-12,14,17-21H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid?
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid has a molecular weight of 514.68 g/mol, XLogP of 5.07, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid is sourced from PubChem (CID 19922050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).