(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate

C17H15NO3S — CID 11916149

IUPAC(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO3S/c1-2-22(20)16-6-4-3-5-15(16)17(19)21-12-14-9-7-13(11-18)8-10-14/h3-10H,2,12H2,1H3/t22-/m1/s1
InChIKeyRKAAORHKFXIORO-JOCHJYFZSA-N
MW313.38 g/mol
LogP3.04
Rot. Bonds5

About (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate

(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11916149) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11916149
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO3S/c1-2-22(20)16-6-4-3-5-15(16)17(19)21-12-14-9-7-13(11-18)8-10-14/h3-10H,2,12H2,1H3/t22-/m1/s1
InChIKeyRKAAORHKFXIORO-JOCHJYFZSA-N
XLogP3.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
CID 55374801
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916372
(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfinylbenzoate
CID 75524884
(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924968
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924969
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
2-[(4-cyanophenyl)methoxy]-2-oxoethanesulfinate
CID 69304261

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate (CID 11916149) is (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is RKAAORHKFXIORO-JOCHJYFZSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-2-22(20)16-6-4-3-5-15(16)17(19)21-12-14-9-7-13(11-18)8-10-14/h3-10H,2,12H2,1H3/t22-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate?
(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 313.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).