ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate

C17H26O7S — CID 58754019

IUPACethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCCC(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C17H26O7S/c1-6-21-16(18)17(3,4)23-15-9-7-14(8-10-15)22-12-11-13(2)24-25(5,19)20/h7-10,13H,6,11-12H2,1-5H3
InChIKeyGQKQYMBQHKXEIT-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.54
Rot. Bonds10

About ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate

ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate (PubChem CID 58754019) has the molecular formula C17H26O7S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
PubChem CID58754019
Molecular FormulaC17H26O7S
Molecular Weight374.46 g/mol
Exact Mass374.14
IUPAC Nameethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCCC(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C17H26O7S/c1-6-21-16(18)17(3,4)23-15-9-7-14(8-10-15)22-12-11-13(2)24-25(5,19)20/h7-10,13H,6,11-12H2,1-5H3
InChIKeyGQKQYMBQHKXEIT-UHFFFAOYSA-N
XLogP2.54
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate
CID 58816032
2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid
CID 22633458
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
CID 11169347
ethyl 2-[4-[5-(2-aminoethyl)-2-pyridinyl]phenoxy]-2-methylpropanoate
CID 58148701
ethyl 2,2-difluoro-2-(4-propoxyphenoxy)acetate
CID 66452413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate (CID 58754019) is ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(OCCC(C)OS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate?
The InChIKey is GQKQYMBQHKXEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7S/c1-6-21-16(18)17(3,4)23-15-9-7-14(8-10-15)22-12-11-13(2)24-25(5,19)20/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate?
ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate has a molecular weight of 374.46 g/mol, XLogP of 2.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate is sourced from PubChem (CID 58754019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).