1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine

C9H6F5NO2S — CID 153301466

IUPAC1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCC1
InChIInChI=1S/C9H6F5NO2S/c10-4-5(11)7(13)9(8(14)6(4)12)18(16,17)15-2-1-3-15/h1-3H2
InChIKeyCHWSWGZZVQASHI-UHFFFAOYSA-N
MW287.21 g/mol
LogP1.78
Rot. Bonds2

About 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine

1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine (PubChem CID 153301466) has the molecular formula C9H6F5NO2S and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine
PubChem CID153301466
Molecular FormulaC9H6F5NO2S
Molecular Weight287.21 g/mol
Exact Mass287.00
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCC1
InChIInChI=1S/C9H6F5NO2S/c10-4-5(11)7(13)9(8(14)6(4)12)18(16,17)15-2-1-3-15/h1-3H2
InChIKeyCHWSWGZZVQASHI-UHFFFAOYSA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-4-phenylpiperazine
CID 138529969
4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfonylmorpholine
CID 18191807
5-fluoro-1,3-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazole
CID 155881756
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine
CID 167825185
1-(azetidin-1-ylsulfonyl)azetidine
CID 69400792
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 21138806
4-(4-methylphenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 87465355
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
4-benzyl-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 87466555
1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71874703
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine (CID 153301466) is 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCC1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine?
The InChIKey is CHWSWGZZVQASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2S/c10-4-5(11)7(13)9(8(14)6(4)12)18(16,17)15-2-1-3-15/h1-3H2.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine?
1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine has a molecular weight of 287.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine is sourced from PubChem (CID 153301466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).