[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate

C9H8F3NO6S2 — CID 167078246

IUPAC[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)Oc1ccc(C2CO2)cc1
InChIInChI=1S/C9H8F3NO6S2/c10-9(11,12)20(14,15)13-21(16,17)19-7-3-1-6(2-4-7)8-5-18-8/h1-4,8,13H,5H2
InChIKeyVJBMHHJNJCWGEY-UHFFFAOYSA-N
MW347.29 g/mol
LogP0.82
Rot. Bonds5

About [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate

[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 167078246) has the molecular formula C9H8F3NO6S2 and a molecular weight of 347.29 g/mol. Its IUPAC name is [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate
PubChem CID167078246
Molecular FormulaC9H8F3NO6S2
Molecular Weight347.29 g/mol
Exact Mass346.97
IUPAC Name[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)Oc1ccc(C2CO2)cc1
InChIInChI=1S/C9H8F3NO6S2/c10-9(11,12)20(14,15)13-21(16,17)19-7-3-1-6(2-4-7)8-5-18-8/h1-4,8,13H,5H2
InChIKeyVJBMHHJNJCWGEY-UHFFFAOYSA-N
XLogP0.82
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium
CID 140753311
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
(2S)-2-[4-[(2S)-oxiran-2-yl]phenyl]oxirane
CID 91864912
4-(oxiran-2-yl)-N-(2,2,2-trifluoroethylsulfonyl)benzenesulfonamide
CID 165072516
4-(oxiran-2-yl)benzenesulfonyl fluoride
CID 167731606
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide
CID 23586355
(4-piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59302262
(2R)-2-[4-(trifluoromethylsulfanyl)phenyl]oxirane
CID 101402309
(2R)-2-(4-propan-2-yloxyphenyl)oxirane
CID 30071232

Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate (CID 167078246) is [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)Oc1ccc(C2CO2)cc1.
What is the InChIKey of [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is VJBMHHJNJCWGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO6S2/c10-9(11,12)20(14,15)13-21(16,17)19-7-3-1-6(2-4-7)8-5-18-8/h1-4,8,13H,5H2.
What are the key properties of [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?
[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 347.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 167078246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).