4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol

C13H7F3N2O5S — CID 44589121

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccc(O)cc1
InChIInChI=1S/C13H7F3N2O5S/c14-13(15,16)7-5-10(17(20)21)12(11(6-7)18(22)23)24-9-3-1-8(19)2-4-9/h1-6,19H
InChIKeyMVSXLCRFRMCUCA-UHFFFAOYSA-N
MW360.27 g/mol
LogP4.38
Rot. Bonds4

About 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol

4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol (PubChem CID 44589121) has the molecular formula C13H7F3N2O5S and a molecular weight of 360.27 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol
PubChem CID44589121
Molecular FormulaC13H7F3N2O5S
Molecular Weight360.27 g/mol
Exact Mass360.00
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccc(O)cc1
InChIInChI=1S/C13H7F3N2O5S/c14-13(15,16)7-5-10(17(20)21)12(11(6-7)18(22)23)24-9-3-1-8(19)2-4-9/h1-6,19H
InChIKeyMVSXLCRFRMCUCA-UHFFFAOYSA-N
XLogP4.38
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol (CID 44589121) is 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccc(O)cc1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
The InChIKey is MVSXLCRFRMCUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O5S/c14-13(15,16)7-5-10(17(20)21)12(11(6-7)18(22)23)24-9-3-1-8(19)2-4-9/h1-6,19H.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol?
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol has a molecular weight of 360.27 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylphenol is sourced from PubChem (CID 44589121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).