4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione

C11H6F3NO3S — CID 129281517

IUPAC4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione
SMILESO=C1C=C(O)c2cccc(NSC(F)(F)F)c2C1=O
InChIInChI=1S/C11H6F3NO3S/c12-11(13,14)19-15-6-3-1-2-5-7(16)4-8(17)10(18)9(5)6/h1-4,15-16H
InChIKeyZIRNROZXSLXUFT-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.93
Rot. Bonds2

About 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione

4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione (PubChem CID 129281517) has the molecular formula C11H6F3NO3S and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione
PubChem CID129281517
Molecular FormulaC11H6F3NO3S
Molecular Weight289.23 g/mol
Exact Mass289.00
IUPAC Name4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione
SMILESO=C1C=C(O)c2cccc(NSC(F)(F)F)c2C1=O
InChIInChI=1S/C11H6F3NO3S/c12-11(13,14)19-15-6-3-1-2-5-7(16)4-8(17)10(18)9(5)6/h1-4,15-16H
InChIKeyZIRNROZXSLXUFT-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione (CID 129281517) is 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione is O=C1C=C(O)c2cccc(NSC(F)(F)F)c2C1=O.
What is the InChIKey of 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione?
The InChIKey is ZIRNROZXSLXUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3S/c12-11(13,14)19-15-6-3-1-2-5-7(16)4-8(17)10(18)9(5)6/h1-4,15-16H.
What are the key properties of 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione?
4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione has a molecular weight of 289.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-(trifluoromethylsulfanylamino)naphthalene-1,2-dione is sourced from PubChem (CID 129281517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).