methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate

C21H20F2O3S — CID 130427980

IUPACmethyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2C(C)C(=O)CSC2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C21H20F2O3S/c1-12-17(9-14-3-4-15(10-18(14)23)21(25)26-2)20(27-11-19(12)24)13-5-7-16(22)8-6-13/h3-8,10,12,17,20H,9,11H2,1-2H3
InChIKeyJBEPHHKHAOIIIL-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.60
Rot. Bonds4

About methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate

methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate (PubChem CID 130427980) has the molecular formula C21H20F2O3S and a molecular weight of 390.45 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate
PubChem CID130427980
Molecular FormulaC21H20F2O3S
Molecular Weight390.45 g/mol
Exact Mass390.11
IUPAC Namemethyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CC2C(C)C(=O)CSC2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C21H20F2O3S/c1-12-17(9-14-3-4-15(10-18(14)23)21(25)26-2)20(27-11-19(12)24)13-5-7-16(22)8-6-13/h3-8,10,12,17,20H,9,11H2,1-2H3
InChIKeyJBEPHHKHAOIIIL-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate (CID 130427980) is methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate is COC(=O)c1ccc(CC2C(C)C(=O)CSC2c2ccc(F)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate?
The InChIKey is JBEPHHKHAOIIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O3S/c1-12-17(9-14-3-4-15(10-18(14)23)21(25)26-2)20(27-11-19(12)24)13-5-7-16(22)8-6-13/h3-8,10,12,17,20H,9,11H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate?
methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate has a molecular weight of 390.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]benzoate is sourced from PubChem (CID 130427980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).