cyanomethyl 2-methyl-5-methylsulfonylbenzoate

C11H11NO4S — CID 7849718

IUPACcyanomethyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC#N
InChIInChI=1S/C11H11NO4S/c1-8-3-4-9(17(2,14)15)7-10(8)11(13)16-6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyICZOEVMGIIYYPX-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.08
Rot. Bonds3

About cyanomethyl 2-methyl-5-methylsulfonylbenzoate

cyanomethyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849718) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is cyanomethyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namecyanomethyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849718
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namecyanomethyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC#N
InChIInChI=1S/C11H11NO4S/c1-8-3-4-9(17(2,14)15)7-10(8)11(13)16-6-5-12/h3-4,7H,6H2,1-2H3
InChIKeyICZOEVMGIIYYPX-UHFFFAOYSA-N
XLogP1.08
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849389
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
CID 46573580
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849377
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 16518238
1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
CID 47073636
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 18104119
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 31523829
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849697

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of cyanomethyl 2-methyl-5-methylsulfonylbenzoate (CID 7849718) is cyanomethyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for cyanomethyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for cyanomethyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ICZOEVMGIIYYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-8-3-4-9(17(2,14)15)7-10(8)11(13)16-6-5-12/h3-4,7H,6H2,1-2H3.
What are the key properties of cyanomethyl 2-methyl-5-methylsulfonylbenzoate?
cyanomethyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 253.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).