(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C18H20O4S — CID 55303928

IUPAC(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S/c1-14-3-7-16(8-4-14)13-22-18(19)11-12-23(20,21)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyKCBMIUQCDWSOQL-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.21
Rot. Bonds6

About (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 55303928) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID55303928
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S/c1-14-3-7-16(8-4-14)13-22-18(19)11-12-23(20,21)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyKCBMIUQCDWSOQL-UHFFFAOYSA-N
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8942430
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55355113
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40778059
phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8934374
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 7168699
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 2558778
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303965

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 55303928) is (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is KCBMIUQCDWSOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-14-3-7-16(8-4-14)13-22-18(19)11-12-23(20,21)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 332.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 55303928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).