methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate

C13H15NO4S — CID 82177766

IUPACmethyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
SMILESCCC(C(=O)OC)S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S/c1-3-12(13(15)18-2)19(16,17)9-11-6-4-5-10(7-11)8-14/h4-7,12H,3,9H2,1-2H3
InChIKeyUVWXGWSCCIHIKF-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate

methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate (PubChem CID 82177766) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
PubChem CID82177766
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
SMILESCCC(C(=O)OC)S(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S/c1-3-12(13(15)18-2)19(16,17)9-11-6-4-5-10(7-11)8-14/h4-7,12H,3,9H2,1-2H3
InChIKeyUVWXGWSCCIHIKF-UHFFFAOYSA-N
XLogP1.42
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
methyl 2-(3-cyanophenoxy)butanoate
CID 86007369
methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
CID 86839237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate?
The IUPAC name of methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate (CID 82177766) is methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate.
What is the SMILES notation for methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate?
The canonical SMILES for methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate is CCC(C(=O)OC)S(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate?
The InChIKey is UVWXGWSCCIHIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-12(13(15)18-2)19(16,17)9-11-6-4-5-10(7-11)8-14/h4-7,12H,3,9H2,1-2H3.
What are the key properties of methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate?
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate has a molecular weight of 281.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate is sourced from PubChem (CID 82177766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).