methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate

C19H20O6S — CID 1303299

IUPACmethyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O6S/c1-14-3-9-17(10-4-14)26(22,23)12-11-18(20)25-13-15-5-7-16(8-6-15)19(21)24-2/h3-10H,11-13H2,1-2H3
InChIKeyJPPSVRZIGGQPOP-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.69
Rot. Bonds7

About methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate

methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate (PubChem CID 1303299) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate
PubChem CID1303299
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Namemethyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O6S/c1-14-3-9-17(10-4-14)26(22,23)12-11-18(20)25-13-15-5-7-16(8-6-15)19(21)24-2/h3-10H,11-13H2,1-2H3
InChIKeyJPPSVRZIGGQPOP-UHFFFAOYSA-N
XLogP2.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate?
The IUPAC name of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate (CID 1303299) is methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate?
The InChIKey is JPPSVRZIGGQPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-14-3-9-17(10-4-14)26(22,23)12-11-18(20)25-13-15-5-7-16(8-6-15)19(21)24-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate?
methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methylphenyl)sulfonylpropanoyloxymethyl]benzoate is sourced from PubChem (CID 1303299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).