(3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane

C6H3BrF5NO2S — CID 86707683

IUPAC(3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane
SMILESO=[N+]([O-])c1cc(Br)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H3BrF5NO2S/c7-4-1-5(13(14)15)3-6(2-4)16(8,9,10,11)12/h1-3H
InChIKeyNRDBEGMTZGNVTH-UHFFFAOYSA-N
MW328.06 g/mol
LogP5.01
Rot. Bonds2

About (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane

(3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane (PubChem CID 86707683) has the molecular formula C6H3BrF5NO2S and a molecular weight of 328.06 g/mol. Its IUPAC name is (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane
PubChem CID86707683
Molecular FormulaC6H3BrF5NO2S
Molecular Weight328.06 g/mol
Exact Mass326.90
IUPAC Name(3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane
SMILESO=[N+]([O-])c1cc(Br)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H3BrF5NO2S/c7-4-1-5(13(14)15)3-6(2-4)16(8,9,10,11)12/h1-3H
InChIKeyNRDBEGMTZGNVTH-UHFFFAOYSA-N
XLogP5.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.06
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane?
The IUPAC name of (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane (CID 86707683) is (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane is O=[N+]([O-])c1cc(Br)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane?
The InChIKey is NRDBEGMTZGNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF5NO2S/c7-4-1-5(13(14)15)3-6(2-4)16(8,9,10,11)12/h1-3H.
What are the key properties of (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane?
(3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane has a molecular weight of 328.06 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-nitrophenyl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 86707683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).