[4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane

C8H8F5N3S — CID 122549982

IUPAC[4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane
SMILESCC(N=[N+]=[N-])c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C8H8F5N3S/c1-6(15-16-14)7-2-4-8(5-3-7)17(9,10,11,12)13/h2-6H,1H3
InChIKeyWNOUOJXGDRTIOM-UHFFFAOYSA-N
MW273.23 g/mol
LogP5.72
Rot. Bonds3

About [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane

[4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane (PubChem CID 122549982) has the molecular formula C8H8F5N3S and a molecular weight of 273.23 g/mol. Its IUPAC name is [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane
PubChem CID122549982
Molecular FormulaC8H8F5N3S
Molecular Weight273.23 g/mol
Exact Mass273.04
IUPAC Name[4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane
SMILESCC(N=[N+]=[N-])c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C8H8F5N3S/c1-6(15-16-14)7-2-4-8(5-3-7)17(9,10,11,12)13/h2-6H,1H3
InChIKeyWNOUOJXGDRTIOM-UHFFFAOYSA-N
XLogP5.72
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.23
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

US10285989, Example 15
CID 118196196
US10285989, Example 11
CID 118201417
US10285989, Example 17
CID 118201808
(4-(Pentafluoro-lambda6-sulfanyl)phenyl)methanamine
CID 66523508
[4-(Pentafluoro-lambda6-sulfanyl)phenyl]methanamine hydrochloride
CID 89768678
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CID 10877270
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[(1S)-1-azidoethyl]benzene
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CID 12129190
(-)-Methyl(1-phenylethyl)diazene
CID 20138866
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CID 135035279
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CID 54171409

Frequently Asked Questions

What is the IUPAC name of [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane (CID 122549982) is [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane is CC(N=[N+]=[N-])c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is WNOUOJXGDRTIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F5N3S/c1-6(15-16-14)7-2-4-8(5-3-7)17(9,10,11,12)13/h2-6H,1H3.
What are the key properties of [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane?
[4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 273.23 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-azidoethyl)phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 122549982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).