[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate

C11H11F4NO5S2 — CID 87759008

IUPAC[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate
SMILESO=S1(=O)CCCCN1c1c(F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F4NO5S2/c12-8-4-3-5-9(21-23(19,20)11(13,14)15)10(8)16-6-1-2-7-22(16,17)18/h3-5H,1-2,6-7H2
InChIKeyITMGUQHKDOYXRL-UHFFFAOYSA-N
MW377.34 g/mol
LogP1.98
Rot. Bonds3

About [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate

[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate (PubChem CID 87759008) has the molecular formula C11H11F4NO5S2 and a molecular weight of 377.34 g/mol. Its IUPAC name is [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate
PubChem CID87759008
Molecular FormulaC11H11F4NO5S2
Molecular Weight377.34 g/mol
Exact Mass377.00
IUPAC Name[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate
SMILESO=S1(=O)CCCCN1c1c(F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F4NO5S2/c12-8-4-3-5-9(21-23(19,20)11(13,14)15)10(8)16-6-1-2-7-22(16,17)18/h3-5H,1-2,6-7H2
InChIKeyITMGUQHKDOYXRL-UHFFFAOYSA-N
XLogP1.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate (CID 87759008) is [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate is O=S1(=O)CCCCN1c1c(F)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate?
The InChIKey is ITMGUQHKDOYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO5S2/c12-8-4-3-5-9(21-23(19,20)11(13,14)15)10(8)16-6-1-2-7-22(16,17)18/h3-5H,1-2,6-7H2.
What are the key properties of [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate?
[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate has a molecular weight of 377.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87759008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).