5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole

C12H6FN3O3S — CID 71575343

IUPAC5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Sc2cccc(F)c2)ccc2nonc12
InChIInChI=1S/C12H6FN3O3S/c13-7-2-1-3-8(6-7)20-10-5-4-9-11(15-19-14-9)12(10)16(17)18/h1-6H
InChIKeyJXBMSIITPRGMAK-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.42
Rot. Bonds3

About 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole

5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole (PubChem CID 71575343) has the molecular formula C12H6FN3O3S and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole
PubChem CID71575343
Molecular FormulaC12H6FN3O3S
Molecular Weight291.26 g/mol
Exact Mass291.01
IUPAC Name5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Sc2cccc(F)c2)ccc2nonc12
InChIInChI=1S/C12H6FN3O3S/c13-7-2-1-3-8(6-7)20-10-5-4-9-11(15-19-14-9)12(10)16(17)18/h1-6H
InChIKeyJXBMSIITPRGMAK-UHFFFAOYSA-N
XLogP3.42
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole (CID 71575343) is 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(Sc2cccc(F)c2)ccc2nonc12.
What is the InChIKey of 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is JXBMSIITPRGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3O3S/c13-7-2-1-3-8(6-7)20-10-5-4-9-11(15-19-14-9)12(10)16(17)18/h1-6H.
What are the key properties of 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole?
5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 291.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 71575343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).