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

C18H17FO6S — CID 7624157

IUPACmethyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO6S/c1-24-18(21)14-4-2-13(3-5-14)12-25-17(20)10-11-26(22,23)16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3
InChIKeyYKUXUXJTCOQQQG-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.52
Rot. Bonds7

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

methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate (PubChem CID 7624157) has the molecular formula C18H17FO6S and a molecular weight of 380.39 g/mol. Its IUPAC name is methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate
PubChem CID7624157
Molecular FormulaC18H17FO6S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Namemethyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO6S/c1-24-18(21)14-4-2-13(3-5-14)12-25-17(20)10-11-26(22,23)16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3
InChIKeyYKUXUXJTCOQQQG-UHFFFAOYSA-N
XLogP2.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.52
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-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate?
The IUPAC name of methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate (CID 7624157) is methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate?
The InChIKey is YKUXUXJTCOQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO6S/c1-24-18(21)14-4-2-13(3-5-14)12-25-17(20)10-11-26(22,23)16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3.
What are the key properties of methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate?
methyl 4-[3-(4-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate has a molecular weight of 380.39 g/mol, XLogP of 2.52, 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-fluorophenyl)sulfonylpropanoyloxymethyl]benzoate is sourced from PubChem (CID 7624157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).