2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone

C12H8F3NO3S2 — CID 68941844

IUPAC2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
SMILESCc1ccccc1S(=O)(=O)c1ncc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C12H8F3NO3S2/c1-7-4-2-3-5-9(7)21(18,19)11-16-6-8(20-11)10(17)12(13,14)15/h2-6H,1H3
InChIKeyDXQGYRGVUUQTHX-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.03
Rot. Bonds3

About 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone

2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone (PubChem CID 68941844) has the molecular formula C12H8F3NO3S2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
PubChem CID68941844
Molecular FormulaC12H8F3NO3S2
Molecular Weight335.33 g/mol
Exact Mass334.99
IUPAC Name2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
SMILESCc1ccccc1S(=O)(=O)c1ncc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C12H8F3NO3S2/c1-7-4-2-3-5-9(7)21(18,19)11-16-6-8(20-11)10(17)12(13,14)15/h2-6H,1H3
InChIKeyDXQGYRGVUUQTHX-UHFFFAOYSA-N
XLogP3.03
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone (CID 68941844) is 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone is Cc1ccccc1S(=O)(=O)c1ncc(C(=O)C(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is DXQGYRGVUUQTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S2/c1-7-4-2-3-5-9(7)21(18,19)11-16-6-8(20-11)10(17)12(13,14)15/h2-6H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone?
2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 335.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 68941844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).