2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one

C13H12F5NO4S — CID 90593574

IUPAC2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C13H12F5NO4S/c1-23-8-2-4-9(5-3-8)24(21,22)10-6-19(7-10)11(20)12(14,15)13(16,17)18/h2-5,10H,6-7H2,1H3
InChIKeyFBJZWNXJMYBXAG-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.88
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one

2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one (PubChem CID 90593574) has the molecular formula C13H12F5NO4S and a molecular weight of 373.30 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
PubChem CID90593574
Molecular FormulaC13H12F5NO4S
Molecular Weight373.30 g/mol
Exact Mass373.04
IUPAC Name2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)C(F)(F)C(F)(F)F)C2)cc1
InChIInChI=1S/C13H12F5NO4S/c1-23-8-2-4-9(5-3-8)24(21,22)10-6-19(7-10)11(20)12(14,15)13(16,17)18/h2-5,10H,6-7H2,1H3
InChIKeyFBJZWNXJMYBXAG-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one (CID 90593574) is 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one is COc1ccc(S(=O)(=O)C2CN(C(=O)C(F)(F)C(F)(F)F)C2)cc1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
The InChIKey is FBJZWNXJMYBXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO4S/c1-23-8-2-4-9(5-3-8)24(21,22)10-6-19(7-10)11(20)12(14,15)13(16,17)18/h2-5,10H,6-7H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one?
2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one has a molecular weight of 373.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one is sourced from PubChem (CID 90593574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).