3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid

C21H32O9S — CID 19921946

IUPAC3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
SMILESCOC(=O)CCCCOc1ccc(OCCCCCOS(C)(=O)=O)c(CCC(=O)O)c1
InChIInChI=1S/C21H32O9S/c1-27-21(24)8-4-7-13-28-18-10-11-19(17(16-18)9-12-20(22)23)29-14-5-3-6-15-30-31(2,25)26/h10-11,16H,3-9,12-15H2,1-2H3,(H,22,23)
InChIKeyVXMJJOKZFFFELT-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.95
Rot. Bonds17

About 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid

3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid (PubChem CID 19921946) has the molecular formula C21H32O9S and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
PubChem CID19921946
Molecular FormulaC21H32O9S
Molecular Weight460.55 g/mol
Exact Mass460.18
IUPAC Name3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
SMILESCOC(=O)CCCCOc1ccc(OCCCCCOS(C)(=O)=O)c(CCC(=O)O)c1
InChIInChI=1S/C21H32O9S/c1-27-21(24)8-4-7-13-28-18-10-11-19(17(16-18)9-12-20(22)23)29-14-5-3-6-15-30-31(2,25)26/h10-11,16H,3-9,12-15H2,1-2H3,(H,22,23)
InChIKeyVXMJJOKZFFFELT-UHFFFAOYSA-N
XLogP2.95
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19922034
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
CID 19921943
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
CID 168842386
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
CID 19921940
methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
CID 14330011
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid (CID 19921946) is 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid is COC(=O)CCCCOc1ccc(OCCCCCOS(C)(=O)=O)c(CCC(=O)O)c1.
What is the InChIKey of 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
The InChIKey is VXMJJOKZFFFELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O9S/c1-27-21(24)8-4-7-13-28-18-10-11-19(17(16-18)9-12-20(22)23)29-14-5-3-6-15-30-31(2,25)26/h10-11,16H,3-9,12-15H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid has a molecular weight of 460.55 g/mol, XLogP of 2.95, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid is sourced from PubChem (CID 19921946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).