[4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C9H7F3NO5S2- — CID 164777625

IUPAC[4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1
InChIInChI=1S/C9H7F3NO5S2/c10-9(11,12)20(16,17)13-19(14,15)7-3-1-6(2-4-7)8-5-18-8/h1-4,8H,5H2/q-1
InChIKeyOFOISXOIGZKIJC-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.67
Rot. Bonds4

About [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 164777625) has the molecular formula C9H7F3NO5S2- and a molecular weight of 330.29 g/mol. Its IUPAC name is [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID164777625
Molecular FormulaC9H7F3NO5S2-
Molecular Weight330.29 g/mol
Exact Mass329.97
IUPAC Name[4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1
InChIInChI=1S/C9H7F3NO5S2/c10-9(11,12)20(16,17)13-19(14,15)7-3-1-6(2-4-7)8-5-18-8/h1-4,8H,5H2/q-1
InChIKeyOFOISXOIGZKIJC-UHFFFAOYSA-N
XLogP1.67
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 164777625) is [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1.
What is the InChIKey of [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is OFOISXOIGZKIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3NO5S2/c10-9(11,12)20(16,17)13-19(14,15)7-3-1-6(2-4-7)8-5-18-8/h1-4,8H,5H2/q-1.
What are the key properties of [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 330.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 164777625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).