2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone

C12H12F3NO4S — CID 90593535

IUPAC2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C12H12F3NO4S/c1-20-8-2-4-9(5-3-8)21(18,19)10-6-16(7-10)11(17)12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyWSTHRCUTWJHKBB-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.24
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone (PubChem CID 90593535) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
PubChem CID90593535
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C12H12F3NO4S/c1-20-8-2-4-9(5-3-8)21(18,19)10-6-16(7-10)11(17)12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyWSTHRCUTWJHKBB-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone (CID 90593535) is 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone is COc1ccc(S(=O)(=O)C2CN(C(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is WSTHRCUTWJHKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-20-8-2-4-9(5-3-8)21(18,19)10-6-16(7-10)11(17)12(13,14)15/h2-5,10H,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 323.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 90593535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).