(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate

C20H21FO4S — CID 58784426

IUPAC(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate
SMILESCOC1C(OC(=O)c2ccccc2)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C20H21FO4S/c1-13-16(25-20(22)14-9-5-3-6-10-14)17(23-2)18(19(21)24-13)26-15-11-7-4-8-12-15/h3-13,16-19H,1-2H3
InChIKeyLLYLTPGLCVTBMA-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.10
Rot. Bonds5

About (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate

(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate (PubChem CID 58784426) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate.

Molecular Properties

Compound Name(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate
PubChem CID58784426
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate
SMILESCOC1C(OC(=O)c2ccccc2)C(C)OC(F)C1Sc1ccccc1
InChIInChI=1S/C20H21FO4S/c1-13-16(25-20(22)14-9-5-3-6-10-14)17(23-2)18(19(21)24-13)26-15-11-7-4-8-12-15/h3-13,16-19H,1-2H3
InChIKeyLLYLTPGLCVTBMA-UHFFFAOYSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate?
The IUPAC name of (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate (CID 58784426) is (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate.
What is the SMILES notation for (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate?
The canonical SMILES for (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate is COC1C(OC(=O)c2ccccc2)C(C)OC(F)C1Sc1ccccc1.
What is the InChIKey of (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate?
The InChIKey is LLYLTPGLCVTBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4S/c1-13-16(25-20(22)14-9-5-3-6-10-14)17(23-2)18(19(21)24-13)26-15-11-7-4-8-12-15/h3-13,16-19H,1-2H3.
What are the key properties of (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate?
(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate has a molecular weight of 376.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate is sourced from PubChem (CID 58784426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).