pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane

C6H3F5NO2S+ — CID 135042436

IUPACpentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane
SMILESO=[N+]([O-])C1=CC(S(F)(F)(F)(F)F)=C[C+]=C1
InChIInChI=1S/C6H3F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h2-4H/q+1
InChIKeyZODNTHGLIPFFBQ-UHFFFAOYSA-N
MW248.15 g/mol
LogP3.70
Rot. Bonds2

About pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane

pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane (PubChem CID 135042436) has the molecular formula C6H3F5NO2S+ and a molecular weight of 248.15 g/mol. Its IUPAC name is pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane
PubChem CID135042436
Molecular FormulaC6H3F5NO2S+
Molecular Weight248.15 g/mol
Exact Mass247.98
IUPAC Namepentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane
SMILESO=[N+]([O-])C1=CC(S(F)(F)(F)(F)F)=C[C+]=C1
InChIInChI=1S/C6H3F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h2-4H/q+1
InChIKeyZODNTHGLIPFFBQ-UHFFFAOYSA-N
XLogP3.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane?
The IUPAC name of pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane (CID 135042436) is pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane.
What is the SMILES notation for pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane?
The canonical SMILES for pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane is O=[N+]([O-])C1=CC(S(F)(F)(F)(F)F)=C[C+]=C1.
What is the InChIKey of pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane?
The InChIKey is ZODNTHGLIPFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h2-4H/q+1.
What are the key properties of pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane?
pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane has a molecular weight of 248.15 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(5-nitrocyclohexa-1,3,5-trien-1-yl)-λ6-sulfane is sourced from PubChem (CID 135042436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).