(4-methylphenyl)methyl 2-ethylsulfonylbenzoate

C17H18O4S — CID 8855768

IUPAC(4-methylphenyl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C17H18O4S/c1-3-22(19,20)16-7-5-4-6-15(16)17(18)21-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyHFHUJTBXNFFIPV-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.15
Rot. Bonds5

About (4-methylphenyl)methyl 2-ethylsulfonylbenzoate

(4-methylphenyl)methyl 2-ethylsulfonylbenzoate (PubChem CID 8855768) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-ethylsulfonylbenzoate
PubChem CID8855768
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(4-methylphenyl)methyl 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C17H18O4S/c1-3-22(19,20)16-7-5-4-6-15(16)17(18)21-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyHFHUJTBXNFFIPV-UHFFFAOYSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
2-ethylsulfonyl-N-(4-methylphenyl)benzamide
CID 17414707
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-ethylsulfonylbenzoate
CID 55385559
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
1-(2-ethylsulfonylphenyl)ethanone
CID 118020273
2-ethylsulfonylbenzoyl chloride
CID 18978016
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-ethylsulfonylbenzoate?
The IUPAC name of (4-methylphenyl)methyl 2-ethylsulfonylbenzoate (CID 8855768) is (4-methylphenyl)methyl 2-ethylsulfonylbenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 2-ethylsulfonylbenzoate?
The canonical SMILES for (4-methylphenyl)methyl 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-ethylsulfonylbenzoate?
The InChIKey is HFHUJTBXNFFIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-22(19,20)16-7-5-4-6-15(16)17(18)21-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 2-ethylsulfonylbenzoate?
(4-methylphenyl)methyl 2-ethylsulfonylbenzoate has a molecular weight of 318.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8855768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).