1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

C12H14F5NO2S — CID 58136786

IUPAC1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CCOCC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H14F5NO2S/c1-9(19)10-6-11(18-2-4-20-5-3-18)8-12(7-10)21(13,14,15,16)17/h6-8H,2-5H2,1H3
InChIKeyBEWHMEYSSSCSME-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.38
Rot. Bonds3

About 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (PubChem CID 58136786) has the molecular formula C12H14F5NO2S and a molecular weight of 331.31 g/mol. Its IUPAC name is 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
PubChem CID58136786
Molecular FormulaC12H14F5NO2S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Name1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESCC(=O)c1cc(N2CCOCC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H14F5NO2S/c1-9(19)10-6-11(18-2-4-20-5-3-18)8-12(7-10)21(13,14,15,16)17/h6-8H,2-5H2,1H3
InChIKeyBEWHMEYSSSCSME-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (CID 58136786) is 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is CC(=O)c1cc(N2CCOCC2)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The InChIKey is BEWHMEYSSSCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO2S/c1-9(19)10-6-11(18-2-4-20-5-3-18)8-12(7-10)21(13,14,15,16)17/h6-8H,2-5H2,1H3.
What are the key properties of 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone has a molecular weight of 331.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is sourced from PubChem (CID 58136786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).