3-(4-fluorophenyl)sulfanyl-5-nitroaniline

C12H9FN2O2S — CID 5155021

IUPAC3-(4-fluorophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9FN2O2S/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKeyBEJBRMJZDNGXEO-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.47
Rot. Bonds3

About 3-(4-fluorophenyl)sulfanyl-5-nitroaniline

3-(4-fluorophenyl)sulfanyl-5-nitroaniline (PubChem CID 5155021) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-5-nitroaniline
PubChem CID5155021
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name3-(4-fluorophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9FN2O2S/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKeyBEJBRMJZDNGXEO-UHFFFAOYSA-N
XLogP3.47
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-(4-fluorophenyl)sulfanyl-5-nitroaniline?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-5-nitroaniline (CID 5155021) is 3-(4-fluorophenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-5-nitroaniline is Nc1cc(Sc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-5-nitroaniline?
The InChIKey is BEJBRMJZDNGXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2.
What are the key properties of 3-(4-fluorophenyl)sulfanyl-5-nitroaniline?
3-(4-fluorophenyl)sulfanyl-5-nitroaniline has a molecular weight of 264.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 5155021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).