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

C9H7F3LiNO5S2 — CID 22095106

IUPAClithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1.[Li+]
InChIInChI=1S/C9H7F3NO5S2.Li/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;+1
InChIKeyLVGMLHCKUDRWIO-UHFFFAOYSA-N
MW337.23 g/mol
LogP-1.33
Rot. Bonds4

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

lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 22095106) has the molecular formula C9H7F3LiNO5S2 and a molecular weight of 337.23 g/mol. Its IUPAC name is lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Namelithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID22095106
Molecular FormulaC9H7F3LiNO5S2
Molecular Weight337.23 g/mol
Exact Mass336.99
IUPAC Namelithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1.[Li+]
InChIInChI=1S/C9H7F3NO5S2.Li/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;+1
InChIKeyLVGMLHCKUDRWIO-UHFFFAOYSA-N
XLogP-1.33
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 5-1.33
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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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 4-sulfamoyl-benzyl ester
CID 10652046
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 4-sulfamoyl-benzyl ester
CID 10528302
Trifluoro-methanesulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10759040
Trifluoro-methanesulfonic acid 4-sulfamoyl-benzyl ester
CID 10710739
4-(Methoxymethyl)benzene-1-sulfonamide
CID 57678654
2-Fluoro-5-oxiranyl-benzenesulfonamide
CID 10987712
2-(Fluoromethyl)-3-(4-methylsulfonylphenyl)oxirane
CID 13590078
4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 22095107
1-Methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 89433166
4-(2,2,2-Trifluoroethoxymethyl)benzenesulfonic acid
CID 139882989
[4-(2-Methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 164777615
[4-(Oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 164777625

Frequently Asked Questions

What is the IUPAC name of lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 22095106) is lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1.[Li+].
What is the InChIKey of lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is LVGMLHCKUDRWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3NO5S2.Li/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;+1.
What are the key properties of lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 337.23 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [4-(oxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 22095106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).