6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol

C9H9ClF2N2O3S — CID 118554822

IUPAC6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CC(F)(F)C2)c1O
InChIInChI=1S/C9H9ClF2N2O3S/c10-5-1-2-6(13)7(15)8(5)18(16,17)14-3-9(11,12)4-14/h1-2,15H,3-4,13H2
InChIKeySGKINVCJSVGMJJ-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.27
Rot. Bonds2

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

6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol (PubChem CID 118554822) has the molecular formula C9H9ClF2N2O3S and a molecular weight of 298.70 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol
PubChem CID118554822
Molecular FormulaC9H9ClF2N2O3S
Molecular Weight298.70 g/mol
Exact Mass298.00
IUPAC Name6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol
SMILESNc1ccc(Cl)c(S(=O)(=O)N2CC(F)(F)C2)c1O
InChIInChI=1S/C9H9ClF2N2O3S/c10-5-1-2-6(13)7(15)8(5)18(16,17)14-3-9(11,12)4-14/h1-2,15H,3-4,13H2
InChIKeySGKINVCJSVGMJJ-UHFFFAOYSA-N
XLogP1.27
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.27
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-(3,3-difluoroazetidin-1-yl)sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol (CID 118554822) is 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol is Nc1ccc(Cl)c(S(=O)(=O)N2CC(F)(F)C2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol?
The InChIKey is SGKINVCJSVGMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O3S/c10-5-1-2-6(13)7(15)8(5)18(16,17)14-3-9(11,12)4-14/h1-2,15H,3-4,13H2.
What are the key properties of 6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol?
6-amino-3-chloro-2-(3,3-difluoroazetidin-1-yl)sulfonylphenol has a molecular weight of 298.70 g/mol, XLogP of 1.27, 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-(3,3-difluoroazetidin-1-yl)sulfonylphenol is sourced from PubChem (CID 118554822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).