azane;[iodo(phenyl)methyl] trifluoromethanesulfonate

C8H9F3INO3S — CID 175222940

IUPACazane;[iodo(phenyl)methyl] trifluoromethanesulfonate
SMILESN.O=S(=O)(OC(I)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6F3IO3S.H3N/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6;/h1-5,7H;1H3
InChIKeyCZZYRPZUQCPTDC-UHFFFAOYSA-N
MW383.13 g/mol
LogP3.15
Rot. Bonds3

About azane;[iodo(phenyl)methyl] trifluoromethanesulfonate

azane;[iodo(phenyl)methyl] trifluoromethanesulfonate (PubChem CID 175222940) has the molecular formula C8H9F3INO3S and a molecular weight of 383.13 g/mol. Its IUPAC name is azane;[iodo(phenyl)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameazane;[iodo(phenyl)methyl] trifluoromethanesulfonate
PubChem CID175222940
Molecular FormulaC8H9F3INO3S
Molecular Weight383.13 g/mol
Exact Mass382.93
IUPAC Nameazane;[iodo(phenyl)methyl] trifluoromethanesulfonate
SMILESN.O=S(=O)(OC(I)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6F3IO3S.H3N/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6;/h1-5,7H;1H3
InChIKeyCZZYRPZUQCPTDC-UHFFFAOYSA-N
XLogP3.15
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
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
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;[iodo(phenyl)methyl] trifluoromethanesulfonate?
The IUPAC name of azane;[iodo(phenyl)methyl] trifluoromethanesulfonate (CID 175222940) is azane;[iodo(phenyl)methyl] trifluoromethanesulfonate.
What is the SMILES notation for azane;[iodo(phenyl)methyl] trifluoromethanesulfonate?
The canonical SMILES for azane;[iodo(phenyl)methyl] trifluoromethanesulfonate is N.O=S(=O)(OC(I)c1ccccc1)C(F)(F)F.
What is the InChIKey of azane;[iodo(phenyl)methyl] trifluoromethanesulfonate?
The InChIKey is CZZYRPZUQCPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO3S.H3N/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6;/h1-5,7H;1H3.
What are the key properties of azane;[iodo(phenyl)methyl] trifluoromethanesulfonate?
azane;[iodo(phenyl)methyl] trifluoromethanesulfonate has a molecular weight of 383.13 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[iodo(phenyl)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 175222940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).