(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate

C17H18O5S — CID 42404752

IUPAC(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCOc1cccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H18O5S/c1-21-16-5-3-4-14(10-16)11-22-17(18)15-8-6-13(7-9-15)12-23(2,19)20/h3-10H,11-12H2,1-2H3
InChIKeyXZLZPANWWUVESN-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.60
Rot. Bonds6

About (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate

(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 42404752) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID42404752
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCOc1cccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H18O5S/c1-21-16-5-3-4-14(10-16)11-22-17(18)15-8-6-13(7-9-15)12-23(2,19)20/h3-10H,11-12H2,1-2H3
InChIKeyXZLZPANWWUVESN-UHFFFAOYSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
(3-methoxyphenyl)methyl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 103999589
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
(3-methoxyphenyl)methyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 16569929
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate (CID 42404752) is (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate is COc1cccc(COC(=O)c2ccc(CS(C)(=O)=O)cc2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is XZLZPANWWUVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-21-16-5-3-4-14(10-16)11-22-17(18)15-8-6-13(7-9-15)12-23(2,19)20/h3-10H,11-12H2,1-2H3.
What are the key properties of (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate?
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 334.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 42404752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).