methyl 3-(cyanomethylsulfonyl)propanoate

C6H9NO4S — CID 43618193

IUPACmethyl 3-(cyanomethylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CC#N
InChIInChI=1S/C6H9NO4S/c1-11-6(8)2-4-12(9,10)5-3-7/h2,4-5H2,1H3
InChIKeyMJQZVRWASKEMEW-UHFFFAOYSA-N
MW191.21 g/mol
LogP-0.51
Rot. Bonds4

About methyl 3-(cyanomethylsulfonyl)propanoate

methyl 3-(cyanomethylsulfonyl)propanoate (PubChem CID 43618193) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is methyl 3-(cyanomethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(cyanomethylsulfonyl)propanoate
PubChem CID43618193
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Namemethyl 3-(cyanomethylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CC#N
InChIInChI=1S/C6H9NO4S/c1-11-6(8)2-4-12(9,10)5-3-7/h2,4-5H2,1H3
InChIKeyMJQZVRWASKEMEW-UHFFFAOYSA-N
XLogP-0.51
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
CID 64689982
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
methyl 3-(1-cyanoethylsulfamoyl)propanoate
CID 61458553
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-methoxysulfonylpropanoate
CID 11019488
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
CID 90185854

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethylsulfonyl)propanoate?
The IUPAC name of methyl 3-(cyanomethylsulfonyl)propanoate (CID 43618193) is methyl 3-(cyanomethylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(cyanomethylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(cyanomethylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)CC#N.
What is the InChIKey of methyl 3-(cyanomethylsulfonyl)propanoate?
The InChIKey is MJQZVRWASKEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c1-11-6(8)2-4-12(9,10)5-3-7/h2,4-5H2,1H3.
What are the key properties of methyl 3-(cyanomethylsulfonyl)propanoate?
methyl 3-(cyanomethylsulfonyl)propanoate has a molecular weight of 191.21 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethylsulfonyl)propanoate is sourced from PubChem (CID 43618193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).