(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate

C16H12ClNO4S — CID 2502917

IUPAC(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H12ClNO4S/c1-23(20,21)13-6-7-15(17)14(8-13)16(19)22-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyWNOULICSJSKWPE-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.97
Rot. Bonds4

About (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate

(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502917) has the molecular formula C16H12ClNO4S and a molecular weight of 349.80 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502917
Molecular FormulaC16H12ClNO4S
Molecular Weight349.80 g/mol
Exact Mass349.02
IUPAC Name(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H12ClNO4S/c1-23(20,21)13-6-7-15(17)14(8-13)16(19)22-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3
InChIKeyWNOULICSJSKWPE-UHFFFAOYSA-N
XLogP2.97
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23881876
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
(4-cyanophenyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 61323202
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 2502917) is (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is WNOULICSJSKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4S/c1-23(20,21)13-6-7-15(17)14(8-13)16(19)22-10-12-4-2-11(9-18)3-5-12/h2-8H,10H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate?
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 349.80 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).