pentafluoro-(3-nitrophenyl)-lambda6-sulfane

C6H4F5NO2S — CID 2775738

IUPACpentafluoro-(3-nitrophenyl)-lambda6-sulfane
SMILESO=[N+]([O-])c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
InChIKeyFSTNQYCPXJMFMT-UHFFFAOYSA-N
MW249.16 g/mol
LogP4.25
Rot. Bonds2

About pentafluoro-(3-nitrophenyl)-lambda6-sulfane

pentafluoro-(3-nitrophenyl)-lambda6-sulfane (PubChem CID 2775738) has the molecular formula C6H4F5NO2S and a molecular weight of 249.16 g/mol. Its IUPAC name is pentafluoro-(3-nitrophenyl)-lambda6-sulfane.

Molecular Properties

Compound Namepentafluoro-(3-nitrophenyl)-lambda6-sulfane
PubChem CID2775738
Molecular FormulaC6H4F5NO2S
Molecular Weight249.16 g/mol
Exact Mass248.99
IUPAC Namepentafluoro-(3-nitrophenyl)-lambda6-sulfane
SMILESO=[N+]([O-])c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
InChIKeyFSTNQYCPXJMFMT-UHFFFAOYSA-N
XLogP4.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 54.25
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 pentafluoro-(3-nitrophenyl)-lambda6-sulfane?
The IUPAC name of pentafluoro-(3-nitrophenyl)-lambda6-sulfane (CID 2775738) is pentafluoro-(3-nitrophenyl)-lambda6-sulfane.
What is the SMILES notation for pentafluoro-(3-nitrophenyl)-lambda6-sulfane?
The canonical SMILES for pentafluoro-(3-nitrophenyl)-lambda6-sulfane is O=[N+]([O-])c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of pentafluoro-(3-nitrophenyl)-lambda6-sulfane?
The InChIKey is FSTNQYCPXJMFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H.
What are the key properties of pentafluoro-(3-nitrophenyl)-lambda6-sulfane?
pentafluoro-(3-nitrophenyl)-lambda6-sulfane has a molecular weight of 249.16 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(3-nitrophenyl)-lambda6-sulfane is sourced from PubChem (CID 2775738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).