(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate

C8H5F3IN3O3S — CID 169325544

IUPAC(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(N=[N+]=[N-])cc1I
InChIInChI=1S/C8H5F3IN3O3S/c1-4-2-7(6(14-15-13)3-5(4)12)18-19(16,17)8(9,10)11/h2-3H,1H3
InChIKeyHPRIYHACOYYBOE-UHFFFAOYSA-N
MW407.11 g/mol
LogP3.77
Rot. Bonds3

About (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate

(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate (PubChem CID 169325544) has the molecular formula C8H5F3IN3O3S and a molecular weight of 407.11 g/mol. Its IUPAC name is (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate
PubChem CID169325544
Molecular FormulaC8H5F3IN3O3S
Molecular Weight407.11 g/mol
Exact Mass406.90
IUPAC Name(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)c(N=[N+]=[N-])cc1I
InChIInChI=1S/C8H5F3IN3O3S/c1-4-2-7(6(14-15-13)3-5(4)12)18-19(16,17)8(9,10)11/h2-3H,1H3
InChIKeyHPRIYHACOYYBOE-UHFFFAOYSA-N
XLogP3.77
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate (CID 169325544) is (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)c(N=[N+]=[N-])cc1I.
What is the InChIKey of (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate?
The InChIKey is HPRIYHACOYYBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3IN3O3S/c1-4-2-7(6(14-15-13)3-5(4)12)18-19(16,17)8(9,10)11/h2-3H,1H3.
What are the key properties of (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate?
(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate has a molecular weight of 407.11 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 169325544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).