3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid

C20H30O9S — CID 19922034

IUPAC3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
SMILESCOC(=O)CCCOc1ccc(CCC(=O)O)c(OCCCCCOS(C)(=O)=O)c1
InChIInChI=1S/C20H30O9S/c1-26-20(23)7-6-13-27-17-10-8-16(9-11-19(21)22)18(15-17)28-12-4-3-5-14-29-30(2,24)25/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,21,22)
InChIKeyFNPPKJUFUXHFRQ-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.56
Rot. Bonds16

About 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid

3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid (PubChem CID 19922034) has the molecular formula C20H30O9S and a molecular weight of 446.52 g/mol. Its IUPAC name is 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
PubChem CID19922034
Molecular FormulaC20H30O9S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC Name3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
SMILESCOC(=O)CCCOc1ccc(CCC(=O)O)c(OCCCCCOS(C)(=O)=O)c1
InChIInChI=1S/C20H30O9S/c1-26-20(23)7-6-13-27-17-10-8-16(9-11-19(21)22)18(15-17)28-12-4-3-5-14-29-30(2,24)25/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,21,22)
InChIKeyFNPPKJUFUXHFRQ-UHFFFAOYSA-N
XLogP2.56
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.56
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-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19921946
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
CID 60905380
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
CID 71604456
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]propanoic acid
CID 67735917
3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
CID 19921943

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid (CID 19922034) is 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid is COC(=O)CCCOc1ccc(CCC(=O)O)c(OCCCCCOS(C)(=O)=O)c1.
What is the InChIKey of 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
The InChIKey is FNPPKJUFUXHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O9S/c1-26-20(23)7-6-13-27-17-10-8-16(9-11-19(21)22)18(15-17)28-12-4-3-5-14-29-30(2,24)25/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid?
3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid has a molecular weight of 446.52 g/mol, XLogP of 2.56, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid is sourced from PubChem (CID 19922034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).