6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol

C9H10ClFN2O3S — CID 118540555

IUPAC6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CC(F)C2)c1O
InChIInChI=1S/C9H10ClFN2O3S/c10-6-1-2-7(12)8(14)9(6)17(15,16)13-3-5(11)4-13/h1-2,5,14H,3-4,12H2
InChIKeyYZPOCPHYMGJMEN-UHFFFAOYSA-N
MW280.71 g/mol
LogP0.97
Rot. Bonds2

About 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol

6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol (PubChem CID 118540555) has the molecular formula C9H10ClFN2O3S and a molecular weight of 280.71 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol
PubChem CID118540555
Molecular FormulaC9H10ClFN2O3S
Molecular Weight280.71 g/mol
Exact Mass280.01
IUPAC Name6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CC(F)C2)c1O
InChIInChI=1S/C9H10ClFN2O3S/c10-6-1-2-7(12)8(14)9(6)17(15,16)13-3-5(11)4-13/h1-2,5,14H,3-4,12H2
InChIKeyYZPOCPHYMGJMEN-UHFFFAOYSA-N
XLogP0.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol (CID 118540555) is 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)N2CC(F)C2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol?
The InChIKey is YZPOCPHYMGJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O3S/c10-6-1-2-7(12)8(14)9(6)17(15,16)13-3-5(11)4-13/h1-2,5,14H,3-4,12H2.
What are the key properties of 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol?
6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol has a molecular weight of 280.71 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol is sourced from PubChem (CID 118540555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).