methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate

C24H22O6S — CID 1293861

IUPACmethyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C24H22O6S/c1-17-6-12-22(13-7-17)31(27,28)16-18-8-10-20(11-9-18)24(26)30-15-19-4-3-5-21(14-19)23(25)29-2/h3-14H,15-16H2,1-2H3
InChIKeySMCIIGOQGQJHFN-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.11
Rot. Bonds7

About methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate

methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate (PubChem CID 1293861) has the molecular formula C24H22O6S and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate
PubChem CID1293861
Molecular FormulaC24H22O6S
Molecular Weight438.50 g/mol
Exact Mass438.11
IUPAC Namemethyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C24H22O6S/c1-17-6-12-22(13-7-17)31(27,28)16-18-8-10-20(11-9-18)24(26)30-15-19-4-3-5-21(14-19)23(25)29-2/h3-14H,15-16H2,1-2H3
InChIKeySMCIIGOQGQJHFN-UHFFFAOYSA-N
XLogP4.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate (CID 1293861) is methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
The InChIKey is SMCIIGOQGQJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6S/c1-17-6-12-22(13-7-17)31(27,28)16-18-8-10-20(11-9-18)24(26)30-15-19-4-3-5-21(14-19)23(25)29-2/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate has a molecular weight of 438.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate is sourced from PubChem (CID 1293861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).