methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate

C11H14O5S — CID 86591975

IUPACmethyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COS(C)(=O)=O)c(C)c1
InChIInChI=1S/C11H14O5S/c1-8-6-9(11(12)15-2)4-5-10(8)7-16-17(3,13)14/h4-6H,7H2,1-3H3
InChIKeyPMGPSOBNHFIPAR-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.26
Rot. Bonds4

About methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate

methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate (PubChem CID 86591975) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
PubChem CID86591975
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Namemethyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
SMILESCOC(=O)c1ccc(COS(C)(=O)=O)c(C)c1
InChIInChI=1S/C11H14O5S/c1-8-6-9(11(12)15-2)4-5-10(8)7-16-17(3,13)14/h4-6H,7H2,1-3H3
InChIKeyPMGPSOBNHFIPAR-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
CID 86672795
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 86661353
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
CID 171238342
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate (CID 86591975) is methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate is COC(=O)c1ccc(COS(C)(=O)=O)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate?
The InChIKey is PMGPSOBNHFIPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8-6-9(11(12)15-2)4-5-10(8)7-16-17(3,13)14/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate?
methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate has a molecular weight of 258.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate is sourced from PubChem (CID 86591975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).