methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate

C20H30O8S — CID 58340324

IUPACmethyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
SMILESCOC(=O)CCOCC(C)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O8S/c1-16-5-7-17(8-6-16)29(23,24)15-20(2,13-27-11-9-18(21)25-3)14-28-12-10-19(22)26-4/h5-8H,9-15H2,1-4H3
InChIKeyXHFOAEKOFCFXHN-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.93
Rot. Bonds13

About methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate

methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate (PubChem CID 58340324) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
PubChem CID58340324
Molecular FormulaC20H30O8S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Namemethyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
SMILESCOC(=O)CCOCC(C)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O8S/c1-16-5-7-17(8-6-16)29(23,24)15-20(2,13-27-11-9-18(21)25-3)14-28-12-10-19(22)26-4/h5-8H,9-15H2,1-4H3
InChIKeyXHFOAEKOFCFXHN-UHFFFAOYSA-N
XLogP1.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 123215357
3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
CID 58340322
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid
CID 70672071
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
CID 19936239
methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
CID 15952534
dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate
CID 2798179
methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
CID 19780306
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
N-(1-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309469
2-fluoro-1,4-dimethylbenzene;methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 142876062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The IUPAC name of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate (CID 58340324) is methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The canonical SMILES for methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate is COC(=O)CCOCC(C)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The InChIKey is XHFOAEKOFCFXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8S/c1-16-5-7-17(8-6-16)29(23,24)15-20(2,13-27-11-9-18(21)25-3)14-28-12-10-19(22)26-4/h5-8H,9-15H2,1-4H3.
What are the key properties of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate has a molecular weight of 430.52 g/mol, XLogP of 1.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate is sourced from PubChem (CID 58340324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).