methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate

C11H11NO4S — CID 22101383

IUPACmethyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C)cc1C#N
InChIInChI=1S/C11H11NO4S/c1-7-4-8(6-12)9(11(13)16-2)5-10(7)17(3,14)15/h4-5H,1-3H3
InChIKeySZXDOVSDZDQXJW-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.06
Rot. Bonds2

About methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate

methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate (PubChem CID 22101383) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
PubChem CID22101383
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C)cc1C#N
InChIInChI=1S/C11H11NO4S/c1-7-4-8(6-12)9(11(13)16-2)5-10(7)17(3,14)15/h4-5H,1-3H3
InChIKeySZXDOVSDZDQXJW-UHFFFAOYSA-N
XLogP1.06
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
CID 22095870
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
CID 18937057
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 5-(bromomethyl)-2-cyano-4-methoxybenzoate
CID 131569044
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate (CID 22101383) is methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(C)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate?
The InChIKey is SZXDOVSDZDQXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7-4-8(6-12)9(11(13)16-2)5-10(7)17(3,14)15/h4-5H,1-3H3.
What are the key properties of methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate?
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate has a molecular weight of 253.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 22101383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).