2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

C13H5Cl2F3N2O4S — CID 44589119

IUPAC2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H5Cl2F3N2O4S/c14-7-1-2-11(8(15)5-7)25-12-9(19(21)22)3-6(13(16,17)18)4-10(12)20(23)24/h1-5H
InChIKeyGSYREVQWTJXUFJ-UHFFFAOYSA-N
MW413.16 g/mol
LogP5.98
Rot. Bonds4

About 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 44589119) has the molecular formula C13H5Cl2F3N2O4S and a molecular weight of 413.16 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID44589119
Molecular FormulaC13H5Cl2F3N2O4S
Molecular Weight413.16 g/mol
Exact Mass411.93
IUPAC Name2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H5Cl2F3N2O4S/c14-7-1-2-11(8(15)5-7)25-12-9(19(21)22)3-6(13(16,17)18)4-10(12)20(23)24/h1-5H
InChIKeyGSYREVQWTJXUFJ-UHFFFAOYSA-N
XLogP5.98
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.16
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CID 44589119) is 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is GSYREVQWTJXUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3N2O4S/c14-7-1-2-11(8(15)5-7)25-12-9(19(21)22)3-6(13(16,17)18)4-10(12)20(23)24/h1-5H.
What are the key properties of 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 413.16 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 44589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).