methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate

C12H16O5S — CID 15521418

IUPACmethyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
SMILESCCOc1cc(C)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-5-17-10-6-8(2)9(12(13)16-3)7-11(10)18(4,14)15/h6-7H,5H2,1-4H3
InChIKeyAOIXZLBJIBWXJH-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.58
Rot. Bonds4

About methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate

methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate (PubChem CID 15521418) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
PubChem CID15521418
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
SMILESCCOc1cc(C)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-5-17-10-6-8(2)9(12(13)16-3)7-11(10)18(4,14)15/h6-7H,5H2,1-4H3
InChIKeyAOIXZLBJIBWXJH-UHFFFAOYSA-N
XLogP1.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
CID 89225954
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
(2,5-diethoxy-4-methylsulfonylphenyl)methylurea
CID 174787253
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
CID 140981692

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate (CID 15521418) is methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate is CCOc1cc(C)c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate?
The InChIKey is AOIXZLBJIBWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-5-17-10-6-8(2)9(12(13)16-3)7-11(10)18(4,14)15/h6-7H,5H2,1-4H3.
What are the key properties of methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate?
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 15521418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).