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

C24H22O6S — CID 1287132

IUPACmethyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H22O6S/c1-17-3-13-22(14-4-17)31(27,28)16-19-7-11-21(12-8-19)24(26)30-15-18-5-9-20(10-6-18)23(25)29-2/h3-14H,15-16H2,1-2H3
InChIKeyHSPSJXISUXYTHE-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.11
Rot. Bonds7

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

methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate (PubChem CID 1287132) has the molecular formula C24H22O6S and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate
PubChem CID1287132
Molecular FormulaC24H22O6S
Molecular Weight438.50 g/mol
Exact Mass438.11
IUPAC Namemethyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H22O6S/c1-17-3-13-22(14-4-17)31(27,28)16-19-7-11-21(12-8-19)24(26)30-15-18-5-9-20(10-6-18)23(25)29-2/h3-14H,15-16H2,1-2H3
InChIKeyHSPSJXISUXYTHE-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate (CID 1287132) is methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
The InChIKey is HSPSJXISUXYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6S/c1-17-3-13-22(14-4-17)31(27,28)16-19-7-11-21(12-8-19)24(26)30-15-18-5-9-20(10-6-18)23(25)29-2/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate?
methyl 4-[[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 4-[[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]oxymethyl]benzoate is sourced from PubChem (CID 1287132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).