(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate

C17H18O5S — CID 8955135

IUPAC(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
SMILESCOc1ccc(C)cc1COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-9-16(21-2)14(10-12)11-22-17(18)13-5-7-15(8-6-13)23(3,19)20/h4-10H,11H2,1-3H3
InChIKeyAMBJMHXSMTUHLN-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.76
Rot. Bonds5

About (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate

(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate (PubChem CID 8955135) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
PubChem CID8955135
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
SMILESCOc1ccc(C)cc1COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-9-16(21-2)14(10-12)11-22-17(18)13-5-7-15(8-6-13)23(3,19)20/h4-10H,11H2,1-3H3
InChIKeyAMBJMHXSMTUHLN-UHFFFAOYSA-N
XLogP2.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
[5-(1-aminopropan-2-yl)-2-methoxyphenyl]methyl 4-methylbenzoate
CID 134312249
(5-acetyl-2-methoxyphenyl)methyl 4-(methylsulfamoyl)benzoate
CID 46670202
(2-methoxy-5-methylphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125525
(2-methoxy-5-methylphenyl)methyl 2-aminobenzoate
CID 60730510
(2-methoxy-5-methylphenyl)methyl 2,4-dihydroxybenzoate
CID 8954351
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
(5-chloro-2-methoxyphenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 27529077
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571104

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate (CID 8955135) is (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate is COc1ccc(C)cc1COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate?
The InChIKey is AMBJMHXSMTUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12-4-9-16(21-2)14(10-12)11-22-17(18)13-5-7-15(8-6-13)23(3,19)20/h4-10H,11H2,1-3H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate?
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate has a molecular weight of 334.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 8955135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).