methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C17H18O5S — CID 87296864

IUPACmethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-10-16(11-5-12)23(19,20)22-15-8-6-14(7-9-15)13(2)17(18)21-3/h4-11,13H,1-3H3
InChIKeyGXYHFNUGOJGICA-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87296864) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87296864
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-10-16(11-5-12)23(19,20)22-15-8-6-14(7-9-15)13(2)17(18)21-3/h4-11,13H,1-3H3
InChIKeyGXYHFNUGOJGICA-UHFFFAOYSA-N
XLogP3.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 102123720
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
CID 87298443
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87296864) is methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is COC(=O)C(C)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is GXYHFNUGOJGICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12-4-10-16(11-5-12)23(19,20)22-15-8-6-14(7-9-15)13(2)17(18)21-3/h4-11,13H,1-3H3.
What are the key properties of methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 334.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87296864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).