2-(4-fluoro-2-nitrophenyl)sulfanylphenol

C12H8FNO3S — CID 62027826

IUPAC2-(4-fluoro-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1ccccc1O
InChIInChI=1S/C12H8FNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h1-7,15H
InChIKeyDLDBJEDVVSWSRK-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.59
Rot. Bonds3

About 2-(4-fluoro-2-nitrophenyl)sulfanylphenol

2-(4-fluoro-2-nitrophenyl)sulfanylphenol (PubChem CID 62027826) has the molecular formula C12H8FNO3S and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)sulfanylphenol.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)sulfanylphenol
PubChem CID62027826
Molecular FormulaC12H8FNO3S
Molecular Weight265.26 g/mol
Exact Mass265.02
IUPAC Name2-(4-fluoro-2-nitrophenyl)sulfanylphenol
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1ccccc1O
InChIInChI=1S/C12H8FNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h1-7,15H
InChIKeyDLDBJEDVVSWSRK-UHFFFAOYSA-N
XLogP3.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanylphenol?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanylphenol (CID 62027826) is 2-(4-fluoro-2-nitrophenyl)sulfanylphenol.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)sulfanylphenol?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)sulfanylphenol is O=[N+]([O-])c1cc(F)ccc1Sc1ccccc1O.
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)sulfanylphenol?
The InChIKey is DLDBJEDVVSWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h1-7,15H.
What are the key properties of 2-(4-fluoro-2-nitrophenyl)sulfanylphenol?
2-(4-fluoro-2-nitrophenyl)sulfanylphenol has a molecular weight of 265.26 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)sulfanylphenol is sourced from PubChem (CID 62027826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).