(3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate

C8H6F3NO5S — CID 10334112

IUPAC(3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C(O)ON2)C(F)(F)F
InChIInChI=1S/C8H6F3NO5S/c9-8(10,11)18(14,15)17-4-1-2-6-5(3-4)7(13)16-12-6/h1-3,7,12-13H
InChIKeyTYOMSHJLTHQOON-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.26
Rot. Bonds2

About (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate

(3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate (PubChem CID 10334112) has the molecular formula C8H6F3NO5S and a molecular weight of 285.20 g/mol. Its IUPAC name is (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate
PubChem CID10334112
Molecular FormulaC8H6F3NO5S
Molecular Weight285.20 g/mol
Exact Mass284.99
IUPAC Name(3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)C(O)ON2)C(F)(F)F
InChIInChI=1S/C8H6F3NO5S/c9-8(10,11)18(14,15)17-4-1-2-6-5(3-4)7(13)16-12-6/h1-3,7,12-13H
InChIKeyTYOMSHJLTHQOON-UHFFFAOYSA-N
XLogP1.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate (CID 10334112) is (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)C(O)ON2)C(F)(F)F.
What is the InChIKey of (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate?
The InChIKey is TYOMSHJLTHQOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO5S/c9-8(10,11)18(14,15)17-4-1-2-6-5(3-4)7(13)16-12-6/h1-3,7,12-13H.
What are the key properties of (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate?
(3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate has a molecular weight of 285.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1,3-dihydro-2,1-benzoxazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).