3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol

C10H8F5NO3S — CID 165368796

IUPAC3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol
SMILESO=S(=O)(c1cc(O)cc(C(F)(F)F)c1)N1CC(F)(F)C1
InChIInChI=1S/C10H8F5NO3S/c11-9(12)4-16(5-9)20(18,19)8-2-6(10(13,14)15)1-7(17)3-8/h1-3,17H,4-5H2
InChIKeyNOULYZJMSYDEBD-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.05
Rot. Bonds2

About 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol

3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol (PubChem CID 165368796) has the molecular formula C10H8F5NO3S and a molecular weight of 317.24 g/mol. Its IUPAC name is 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol
PubChem CID165368796
Molecular FormulaC10H8F5NO3S
Molecular Weight317.24 g/mol
Exact Mass317.01
IUPAC Name3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol
SMILESO=S(=O)(c1cc(O)cc(C(F)(F)F)c1)N1CC(F)(F)C1
InChIInChI=1S/C10H8F5NO3S/c11-9(12)4-16(5-9)20(18,19)8-2-6(10(13,14)15)1-7(17)3-8/h1-3,17H,4-5H2
InChIKeyNOULYZJMSYDEBD-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
N-cyclopentyl-3-hydroxy-5-(trifluoromethyl)benzenesulfonamide
CID 165368807
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid
CID 45472651
9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27828995
3-hydroxy-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 154871298
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methylsulfanylethyl)piperazine
CID 112773199
1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
CID 68630923
3-bromo-5-(3,3-difluoroazetidin-1-yl)sulfonylpyridine
CID 58522069
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088
(3R)-1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 121414220
8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
CID 54591621

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol?
The IUPAC name of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol (CID 165368796) is 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol is O=S(=O)(c1cc(O)cc(C(F)(F)F)c1)N1CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol?
The InChIKey is NOULYZJMSYDEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO3S/c11-9(12)4-16(5-9)20(18,19)8-2-6(10(13,14)15)1-7(17)3-8/h1-3,17H,4-5H2.
What are the key properties of 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol?
3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol has a molecular weight of 317.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroazetidin-1-yl)sulfonyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 165368796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).