2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate

C7H3F3N2O4S — CID 86059660

IUPAC2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2nonc2c1)C(F)(F)F
InChIInChI=1S/C7H3F3N2O4S/c8-7(9,10)17(13,14)15-4-1-2-5-6(3-4)12-16-11-5/h1-3H
InChIKeyMRMRKNXHCYADFQ-UHFFFAOYSA-N
MW268.17 g/mol
LogP1.45
Rot. Bonds2

About 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate

2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate (PubChem CID 86059660) has the molecular formula C7H3F3N2O4S and a molecular weight of 268.17 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate
PubChem CID86059660
Molecular FormulaC7H3F3N2O4S
Molecular Weight268.17 g/mol
Exact Mass267.98
IUPAC Name2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2nonc2c1)C(F)(F)F
InChIInChI=1S/C7H3F3N2O4S/c8-7(9,10)17(13,14)15-4-1-2-5-6(3-4)12-16-11-5/h1-3H
InChIKeyMRMRKNXHCYADFQ-UHFFFAOYSA-N
XLogP1.45
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate (CID 86059660) is 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2nonc2c1)C(F)(F)F.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate?
The InChIKey is MRMRKNXHCYADFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O4S/c8-7(9,10)17(13,14)15-4-1-2-5-6(3-4)12-16-11-5/h1-3H.
What are the key properties of 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate?
2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate has a molecular weight of 268.17 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 86059660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).