(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate

C11H10F3NO5S2 — CID 139389874

IUPAC(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
SMILESO=S1(=O)C=C(OS(=O)(=O)C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C11H10F3NO5S2/c12-11(13,14)22(18,19)20-10-7-15(21(16,17)8-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDBMQWYQHGPSHPS-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.54
Rot. Bonds4

About (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate

(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate (PubChem CID 139389874) has the molecular formula C11H10F3NO5S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
PubChem CID139389874
Molecular FormulaC11H10F3NO5S2
Molecular Weight357.33 g/mol
Exact Mass357.00
IUPAC Name(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
SMILESO=S1(=O)C=C(OS(=O)(=O)C(F)(F)F)CN1Cc1ccccc1
InChIInChI=1S/C11H10F3NO5S2/c12-11(13,14)22(18,19)20-10-7-15(21(16,17)8-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDBMQWYQHGPSHPS-UHFFFAOYSA-N
XLogP1.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate
CID 122673531
(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid
CID 134261897
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 170005964
(1-benzyl-5-trimethylsilylbenzotriazol-4-yl) trifluoromethanesulfonate
CID 162539863
(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate
CID 10938247
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 22592611
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate (CID 139389874) is (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate is O=S1(=O)C=C(OS(=O)(=O)C(F)(F)F)CN1Cc1ccccc1.
What is the InChIKey of (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate?
The InChIKey is DBMQWYQHGPSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5S2/c12-11(13,14)22(18,19)20-10-7-15(21(16,17)8-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate?
(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate has a molecular weight of 357.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139389874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).