(2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C19H22O4S — CID 24980822

IUPAC(2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H22O4S/c1-14-5-8-18(9-6-14)24(21,22)11-10-19(20)23-13-17-12-15(2)4-7-16(17)3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyMZMZMNJSUKPJIR-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.52
Rot. Bonds6

About (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24980822) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24980822
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C19H22O4S/c1-14-5-8-18(9-6-14)24(21,22)11-10-19(20)23-13-17-12-15(2)4-7-16(17)3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyMZMZMNJSUKPJIR-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
1-Methoxymethyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10405126
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
Methyl 3-(4-methylsulfonylphenyl)-4-phenylbenzoate
CID 44384322
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
[2-[2-(Acetyloxymethyl)phenyl]sulfonylphenyl]methyl acetate
CID 2802816
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
Benzyl (s)-2-(p-tolylsulfinyl)acrylate
CID 11098612

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 24980822) is (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2cc(C)ccc2C)cc1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is MZMZMNJSUKPJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-14-5-8-18(9-6-14)24(21,22)11-10-19(20)23-13-17-12-15(2)4-7-16(17)3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 346.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24980822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).