1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone

C9H8F3NO4S — CID 155666689

IUPAC1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C9H8F3NO4S/c1-5(14)7-4-13-9(17-7)18(15,16)3-2-6(10)8(11)12/h4H,2-3H2,1H3
InChIKeyDWXASCMBWMLQNS-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.12
Rot. Bonds5

About 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone

1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 155666689) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone
PubChem CID155666689
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1
InChIInChI=1S/C9H8F3NO4S/c1-5(14)7-4-13-9(17-7)18(15,16)3-2-6(10)8(11)12/h4H,2-3H2,1H3
InChIKeyDWXASCMBWMLQNS-UHFFFAOYSA-N
XLogP2.12
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone (CID 155666689) is 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone is CC(=O)c1cnc(S(=O)(=O)CCC(F)=C(F)F)o1.
What is the InChIKey of 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is DWXASCMBWMLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c1-5(14)7-4-13-9(17-7)18(15,16)3-2-6(10)8(11)12/h4H,2-3H2,1H3.
What are the key properties of 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone?
1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 283.23 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 155666689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).