methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate

C13H15NO4S — CID 82178719

IUPACmethyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S/c1-18-13(15)6-3-7-19(16,17)10-12-5-2-4-11(8-12)9-14/h2,4-5,8H,3,6-7,10H2,1H3
InChIKeyKBGCSHJRQRVONO-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.43
Rot. Bonds6

About methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate

methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate (PubChem CID 82178719) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
PubChem CID82178719
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S/c1-18-13(15)6-3-7-19(16,17)10-12-5-2-4-11(8-12)9-14/h2,4-5,8H,3,6-7,10H2,1H3
InChIKeyKBGCSHJRQRVONO-UHFFFAOYSA-N
XLogP1.43
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
CID 94805069
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate?
The IUPAC name of methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate (CID 82178719) is methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate.
What is the SMILES notation for methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate?
The canonical SMILES for methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate is COC(=O)CCCS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate?
The InChIKey is KBGCSHJRQRVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-13(15)6-3-7-19(16,17)10-12-5-2-4-11(8-12)9-14/h2,4-5,8H,3,6-7,10H2,1H3.
What are the key properties of methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate?
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate has a molecular weight of 281.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate is sourced from PubChem (CID 82178719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).