4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol

C13H8F3NO3S — CID 13094107

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C13H8F3NO3S/c14-13(15,16)8-1-6-12(11(7-8)17(19)20)21-10-4-2-9(18)3-5-10/h1-7,18H
InChIKeyARNZAQOXQGVCJS-UHFFFAOYSA-N
MW315.27 g/mol
LogP4.47
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol

4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol (PubChem CID 13094107) has the molecular formula C13H8F3NO3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol
PubChem CID13094107
Molecular FormulaC13H8F3NO3S
Molecular Weight315.27 g/mol
Exact Mass315.02
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C13H8F3NO3S/c14-13(15,16)8-1-6-12(11(7-8)17(19)20)21-10-4-2-9(18)3-5-10/h1-7,18H
InChIKeyARNZAQOXQGVCJS-UHFFFAOYSA-N
XLogP4.47
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 54.47
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 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol (CID 13094107) is 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(O)cc1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The InChIKey is ARNZAQOXQGVCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3S/c14-13(15,16)8-1-6-12(11(7-8)17(19)20)21-10-4-2-9(18)3-5-10/h1-7,18H.
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol has a molecular weight of 315.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenol is sourced from PubChem (CID 13094107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).