propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate

C13H15NO4S — CID 82177671

IUPACpropan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
SMILESCC(C)OC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S/c1-10(2)18-13(15)9-19(16,17)8-12-5-3-4-11(6-12)7-14/h3-6,10H,8-9H2,1-2H3
InChIKeyINGIASNAQSDUFJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.42
Rot. Bonds5

About propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate

propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate (PubChem CID 82177671) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
PubChem CID82177671
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namepropan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
SMILESCC(C)OC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S/c1-10(2)18-13(15)9-19(16,17)8-12-5-3-4-11(6-12)7-14/h3-6,10H,8-9H2,1-2H3
InChIKeyINGIASNAQSDUFJ-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

2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
CID 55761221
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate (CID 82177671) is propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate is CC(C)OC(=O)CS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate?
The InChIKey is INGIASNAQSDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-10(2)18-13(15)9-19(16,17)8-12-5-3-4-11(6-12)7-14/h3-6,10H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate?
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate 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 propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 82177671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).