1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene

C13H7ClF3NO2S — CID 721947

IUPAC1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H7ClF3NO2S/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H
InChIKeyZUYDWYRPRVMBLC-UHFFFAOYSA-N
MW333.72 g/mol
LogP5.42
Rot. Bonds3

About 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene

1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 721947) has the molecular formula C13H7ClF3NO2S and a molecular weight of 333.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID721947
Molecular FormulaC13H7ClF3NO2S
Molecular Weight333.72 g/mol
Exact Mass332.98
IUPAC Name1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H7ClF3NO2S/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H
InChIKeyZUYDWYRPRVMBLC-UHFFFAOYSA-N
XLogP5.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.72
LogP ≤ 55.42
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

2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
1,5-Dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene
CID 2799598
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
1-[(4-Chlorophenyl)sulfonyl]-2-nitro-4-(trifluoromethyl)benzene
CID 2797358
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}pyrrolidine
CID 1491020
1,3-Dinitro-2-phenylthio-5-(trifluoromethyl)benzene
CID 3403214
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
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
Hydroxy(2-(phenylsulfonyl)-5-(trifluoromethyl)phenyl)azane oxide
CID 236551
Cyto1G10
CID 2799609

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene (CID 721947) is 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is ZUYDWYRPRVMBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO2S/c14-9-2-4-10(5-3-9)21-12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene?
1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 333.72 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 721947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).