methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate

C23H36O9S — CID 14330011

IUPACmethyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
SMILESCCCc1c(OCCCCCC(=O)OC)ccc(C(C)=O)c1OCCOCCOS(C)(=O)=O
InChIInChI=1S/C23H36O9S/c1-5-9-20-21(30-13-8-6-7-10-22(25)28-3)12-11-19(18(2)24)23(20)31-16-14-29-15-17-32-33(4,26)27/h11-12H,5-10,13-17H2,1-4H3
InChIKeyDNIBXCRQZRPIOI-UHFFFAOYSA-N
MW488.60 g/mol
LogP3.33
Rot. Bonds18

About methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate

methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate (PubChem CID 14330011) has the molecular formula C23H36O9S and a molecular weight of 488.60 g/mol. Its IUPAC name is methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
PubChem CID14330011
Molecular FormulaC23H36O9S
Molecular Weight488.60 g/mol
Exact Mass488.21
IUPAC Namemethyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
SMILESCCCc1c(OCCCCCC(=O)OC)ccc(C(C)=O)c1OCCOCCOS(C)(=O)=O
InChIInChI=1S/C23H36O9S/c1-5-9-20-21(30-13-8-6-7-10-22(25)28-3)12-11-19(18(2)24)23(20)31-16-14-29-15-17-32-33(4,26)27/h11-12H,5-10,13-17H2,1-4H3
InChIKeyDNIBXCRQZRPIOI-UHFFFAOYSA-N
XLogP3.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
CID 14330003
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19921946
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
CID 15712393
methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate
CID 21274039
ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
CID 15712407
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19922034
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate?
The IUPAC name of methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate (CID 14330011) is methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate.
What is the SMILES notation for methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate?
The canonical SMILES for methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate is CCCc1c(OCCCCCC(=O)OC)ccc(C(C)=O)c1OCCOCCOS(C)(=O)=O.
What is the InChIKey of methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate?
The InChIKey is DNIBXCRQZRPIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O9S/c1-5-9-20-21(30-13-8-6-7-10-22(25)28-3)12-11-19(18(2)24)23(20)31-16-14-29-15-17-32-33(4,26)27/h11-12H,5-10,13-17H2,1-4H3.
What are the key properties of methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate?
methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate has a molecular weight of 488.60 g/mol, XLogP of 3.33, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate is sourced from PubChem (CID 14330011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).