1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene

C14H9ClF3NO2S — CID 2730695

IUPAC1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO2S/c15-10-3-1-9(2-4-10)8-22-13-6-5-11(19(20)21)7-12(13)14(16,17)18/h1-7H,8H2
InChIKeyJHIORSLIHYDNFX-UHFFFAOYSA-N
MW347.75 g/mol
LogP5.56
Rot. Bonds4

About 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene

1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 2730695) has the molecular formula C14H9ClF3NO2S and a molecular weight of 347.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene
PubChem CID2730695
Molecular FormulaC14H9ClF3NO2S
Molecular Weight347.75 g/mol
Exact Mass347.00
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO2S/c15-10-3-1-9(2-4-10)8-22-13-6-5-11(19(20)21)7-12(13)14(16,17)18/h1-7H,8H2
InChIKeyJHIORSLIHYDNFX-UHFFFAOYSA-N
XLogP5.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.75
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-(((4-Chlorobenzyl)thio)methyl)phenyl)(hydroxy)azane oxide
CID 271112
Bis[4-nitro-2-[trifluoromethyl]phenyl]sulfide
CID 634350
Benzene, 1-[(4-chlorophenyl)thio]-2-nitro-4-(trifluoromethyl)-
CID 721947
2-(2-Chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 2623413
4-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
CID 118723253
4-Chloro-2-fluoro-1-[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 155551703
2-Chloro-1-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 2743668
1-Chloro-4-(((4-nitrophenyl)methyl)thio)benzene
CID 2817792
2-Chloro-4-nitro-1-(2-propan-2-ylphenyl)sulfanylbenzene
CID 85997754
[(E)-2-chloro-2-phenylethenyl]-tetrafluoro-(4-nitrophenyl)-lambda6-sulfane
CID 90101542
1-Chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
5-Chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine
CID 12756937

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene (CID 2730695) is 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is JHIORSLIHYDNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2S/c15-10-3-1-9(2-4-10)8-22-13-6-5-11(19(20)21)7-12(13)14(16,17)18/h1-7H,8H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene?
1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 347.75 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 2730695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).