[4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone

C14H11ClF3NO5S — CID 54465532

IUPAC[4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone
SMILESCC(Oc1c(Cl)ccc(C(=O)c2cnoc2)c1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C14H11ClF3NO5S/c1-7(14(16,17)18)24-12-10(15)4-3-9(13(12)25(2,21)22)11(20)8-5-19-23-6-8/h3-7H,1-2H3
InChIKeyXEOHWFMFKGUTSK-UHFFFAOYSA-N
MW397.76 g/mol
LogP3.29
Rot. Bonds5

About [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone

[4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone (PubChem CID 54465532) has the molecular formula C14H11ClF3NO5S and a molecular weight of 397.76 g/mol. Its IUPAC name is [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone
PubChem CID54465532
Molecular FormulaC14H11ClF3NO5S
Molecular Weight397.76 g/mol
Exact Mass397.00
IUPAC Name[4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone
SMILESCC(Oc1c(Cl)ccc(C(=O)c2cnoc2)c1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C14H11ClF3NO5S/c1-7(14(16,17)18)24-12-10(15)4-3-9(13(12)25(2,21)22)11(20)8-5-19-23-6-8/h3-7H,1-2H3
InChIKeyXEOHWFMFKGUTSK-UHFFFAOYSA-N
XLogP3.29
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone (CID 54465532) is [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone is CC(Oc1c(Cl)ccc(C(=O)c2cnoc2)c1S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone?
The InChIKey is XEOHWFMFKGUTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO5S/c1-7(14(16,17)18)24-12-10(15)4-3-9(13(12)25(2,21)22)11(20)8-5-19-23-6-8/h3-7H,1-2H3.
What are the key properties of [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone?
[4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone has a molecular weight of 397.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54465532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).