azane;[bromo(phenyl)methyl] trifluoromethanesulfonate

C8H9BrF3NO3S — CID 175388177

IUPACazane;[bromo(phenyl)methyl] trifluoromethanesulfonate
SMILESN.O=S(=O)(OC(Br)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3S.H3N/c9-7(6-4-2-1-3-5-6)15-16(13,14)8(10,11)12;/h1-5,7H;1H3
InChIKeyWLZDMQFDHXEECL-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.11
Rot. Bonds3

About azane;[bromo(phenyl)methyl] trifluoromethanesulfonate

azane;[bromo(phenyl)methyl] trifluoromethanesulfonate (PubChem CID 175388177) has the molecular formula C8H9BrF3NO3S and a molecular weight of 336.13 g/mol. Its IUPAC name is azane;[bromo(phenyl)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameazane;[bromo(phenyl)methyl] trifluoromethanesulfonate
PubChem CID175388177
Molecular FormulaC8H9BrF3NO3S
Molecular Weight336.13 g/mol
Exact Mass334.94
IUPAC Nameazane;[bromo(phenyl)methyl] trifluoromethanesulfonate
SMILESN.O=S(=O)(OC(Br)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3S.H3N/c9-7(6-4-2-1-3-5-6)15-16(13,14)8(10,11)12;/h1-5,7H;1H3
InChIKeyWLZDMQFDHXEECL-UHFFFAOYSA-N
XLogP3.11
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
CID 101332301
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
CID 133054197
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
propan-2-yl trifluoromethanesulfonate
CID 10877967
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid
CID 54168941

Frequently Asked Questions

What is the IUPAC name of azane;[bromo(phenyl)methyl] trifluoromethanesulfonate?
The IUPAC name of azane;[bromo(phenyl)methyl] trifluoromethanesulfonate (CID 175388177) is azane;[bromo(phenyl)methyl] trifluoromethanesulfonate.
What is the SMILES notation for azane;[bromo(phenyl)methyl] trifluoromethanesulfonate?
The canonical SMILES for azane;[bromo(phenyl)methyl] trifluoromethanesulfonate is N.O=S(=O)(OC(Br)c1ccccc1)C(F)(F)F.
What is the InChIKey of azane;[bromo(phenyl)methyl] trifluoromethanesulfonate?
The InChIKey is WLZDMQFDHXEECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S.H3N/c9-7(6-4-2-1-3-5-6)15-16(13,14)8(10,11)12;/h1-5,7H;1H3.
What are the key properties of azane;[bromo(phenyl)methyl] trifluoromethanesulfonate?
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate has a molecular weight of 336.13 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[bromo(phenyl)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 175388177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).