1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene

C13H7F3N2O4S — CID 3403214

IUPAC1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccccc1
InChIInChI=1S/C13H7F3N2O4S/c14-13(15,16)8-6-10(17(19)20)12(11(7-8)18(21)22)23-9-4-2-1-3-5-9/h1-7H
InChIKeyHAAOFCJUNSSMLY-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.67
Rot. Bonds4

About 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene

1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene (PubChem CID 3403214) has the molecular formula C13H7F3N2O4S and a molecular weight of 344.27 g/mol. Its IUPAC name is 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene
PubChem CID3403214
Molecular FormulaC13H7F3N2O4S
Molecular Weight344.27 g/mol
Exact Mass344.01
IUPAC Name1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccccc1
InChIInChI=1S/C13H7F3N2O4S/c14-13(15,16)8-6-10(17(19)20)12(11(7-8)18(21)22)23-9-4-2-1-3-5-9/h1-7H
InChIKeyHAAOFCJUNSSMLY-UHFFFAOYSA-N
XLogP4.67
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.67
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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Related Compounds

Disulfide, bis(2-nitro-4-(trifluoromethyl)phenyl)
CID 13336
Bis(4-methyl-2-nitrophenyl) disulfide
CID 98670
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
1-Benzylsulfonyl-2,4-dinitro-benzene
CID 275685
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
Benzene, 2,4-dinitro-1-[(phenylmethyl)thio]-
CID 81799
1-Benzylsulfinyl-2,4-dinitrobenzene
CID 275684
2-(2,4-Dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589119
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
Bis[4-nitro-2-[trifluoromethyl]phenyl]sulfide
CID 634350

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene (CID 3403214) is 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ccccc1.
What is the InChIKey of 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene?
The InChIKey is HAAOFCJUNSSMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4S/c14-13(15,16)8-6-10(17(19)20)12(11(7-8)18(21)22)23-9-4-2-1-3-5-9/h1-7H.
What are the key properties of 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene?
1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene has a molecular weight of 344.27 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 3403214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).