4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene

C12H7BrFNO2S — CID 60646220

IUPAC4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C12H7BrFNO2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H
InChIKeyYAXSWNCJPHHROC-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.65
Rot. Bonds3

About 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene

4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene (PubChem CID 60646220) has the molecular formula C12H7BrFNO2S and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene
PubChem CID60646220
Molecular FormulaC12H7BrFNO2S
Molecular Weight328.16 g/mol
Exact Mass326.94
IUPAC Name4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C12H7BrFNO2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H
InChIKeyYAXSWNCJPHHROC-UHFFFAOYSA-N
XLogP4.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene (CID 60646220) is 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene is O=[N+]([O-])c1cc(Br)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene?
The InChIKey is YAXSWNCJPHHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO2S/c13-8-1-6-12(11(7-8)15(16)17)18-10-4-2-9(14)3-5-10/h1-7H.
What are the key properties of 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene?
4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene has a molecular weight of 328.16 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluorophenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 60646220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).