methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate

C13H15NO5S — CID 141461850

IUPACmethyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(CCC#N)OS(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO5S/c1-18-13(15)11-7-5-10(6-8-11)12(4-3-9-14)19-20(2,16)17/h5-8,12H,3-4H2,1-2H3
InChIKeyHAVDFQNIMOOUEE-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.79
Rot. Bonds6

About methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate

methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate (PubChem CID 141461850) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
PubChem CID141461850
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
SMILESCOC(=O)c1ccc(C(CCC#N)OS(C)(=O)=O)cc1
InChIInChI=1S/C13H15NO5S/c1-18-13(15)11-7-5-10(6-8-11)12(4-3-9-14)19-20(2,16)17/h5-8,12H,3-4H2,1-2H3
InChIKeyHAVDFQNIMOOUEE-UHFFFAOYSA-N
XLogP1.79
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
CID 141461802
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
CID 162514870
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate
CID 154092638
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate?
The IUPAC name of methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate (CID 141461850) is methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate is COC(=O)c1ccc(C(CCC#N)OS(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate?
The InChIKey is HAVDFQNIMOOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-18-13(15)11-7-5-10(6-8-11)12(4-3-9-14)19-20(2,16)17/h5-8,12H,3-4H2,1-2H3.
What are the key properties of methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate?
methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate has a molecular weight of 297.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate is sourced from PubChem (CID 141461850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).