methyl 3-(methoxymethylsulfonyl)benzoate

C10H12O5S — CID 170742316

IUPACmethyl 3-(methoxymethylsulfonyl)benzoate
SMILESCOCS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12O5S/c1-14-7-16(12,13)9-5-3-4-8(6-9)10(11)15-2/h3-6H,7H2,1-2H3
InChIKeyIJSAEMHJTBHIRZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-(methoxymethylsulfonyl)benzoate

methyl 3-(methoxymethylsulfonyl)benzoate (PubChem CID 170742316) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 3-(methoxymethylsulfonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(methoxymethylsulfonyl)benzoate
PubChem CID170742316
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Namemethyl 3-(methoxymethylsulfonyl)benzoate
SMILESCOCS(=O)(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12O5S/c1-14-7-16(12,13)9-5-3-4-8(6-9)10(11)15-2/h3-6H,7H2,1-2H3
InChIKeyIJSAEMHJTBHIRZ-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(methoxymethylsulfonyl)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 3-methylsulfonylbenzoate
CID 6432252
methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
CID 159558349
CID 159558349
CID 70265363
CID 70265363
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
CID 58436438
methyl 3-[bromo(ethyl)sulfamoyl]benzoate
CID 155615787

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxymethylsulfonyl)benzoate?
The IUPAC name of methyl 3-(methoxymethylsulfonyl)benzoate (CID 170742316) is methyl 3-(methoxymethylsulfonyl)benzoate.
What is the SMILES notation for methyl 3-(methoxymethylsulfonyl)benzoate?
The canonical SMILES for methyl 3-(methoxymethylsulfonyl)benzoate is COCS(=O)(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(methoxymethylsulfonyl)benzoate?
The InChIKey is IJSAEMHJTBHIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-14-7-16(12,13)9-5-3-4-8(6-9)10(11)15-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-(methoxymethylsulfonyl)benzoate?
methyl 3-(methoxymethylsulfonyl)benzoate has a molecular weight of 244.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxymethylsulfonyl)benzoate is sourced from PubChem (CID 170742316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).