methyl 4-(4-hydroxyphenyl)sulfonylbutanoate

C11H14O5S — CID 170957892

IUPACmethyl 4-(4-hydroxyphenyl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C11H14O5S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7,12H,2-3,8H2,1H3
InChIKeyDBQJOOTYHXXHHO-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-(4-hydroxyphenyl)sulfonylbutanoate

methyl 4-(4-hydroxyphenyl)sulfonylbutanoate (PubChem CID 170957892) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is methyl 4-(4-hydroxyphenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxyphenyl)sulfonylbutanoate
PubChem CID170957892
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Namemethyl 4-(4-hydroxyphenyl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C11H14O5S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7,12H,2-3,8H2,1H3
InChIKeyDBQJOOTYHXXHHO-UHFFFAOYSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
4-pentylsulfonylphenol
CID 67000666
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 4-(2-chlorophenyl)sulfonylbutanoate
CID 43378385
methyl 2-(4-hydroxyphenyl)sulfonyloxyacetate
CID 137357175
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
CID 57373064
methyl 3-[(4-hydroxyphenyl)-methylsulfamoyl]propanoate
CID 54951513
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxyphenyl)sulfonylbutanoate?
The IUPAC name of methyl 4-(4-hydroxyphenyl)sulfonylbutanoate (CID 170957892) is methyl 4-(4-hydroxyphenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-hydroxyphenyl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(4-hydroxyphenyl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of methyl 4-(4-hydroxyphenyl)sulfonylbutanoate?
The InChIKey is DBQJOOTYHXXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7,12H,2-3,8H2,1H3.
What are the key properties of methyl 4-(4-hydroxyphenyl)sulfonylbutanoate?
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate has a molecular weight of 258.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxyphenyl)sulfonylbutanoate is sourced from PubChem (CID 170957892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).