methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate

C17H11F3O3S — CID 134928701

IUPACmethyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)SC12c1ccccc1Oc1ccccc12
InChIInChI=1S/C17H11F3O3S/c1-22-14(21)16(17(18,19)20)15(24-16)10-6-2-4-8-12(10)23-13-9-5-3-7-11(13)15/h2-9H,1H3
InChIKeyKHUJNQTVYOLPBW-UHFFFAOYSA-N
MW352.33 g/mol
LogP4.26
Rot. Bonds1

About methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate

methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate (PubChem CID 134928701) has the molecular formula C17H11F3O3S and a molecular weight of 352.33 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate
PubChem CID134928701
Molecular FormulaC17H11F3O3S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Namemethyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)SC12c1ccccc1Oc1ccccc12
InChIInChI=1S/C17H11F3O3S/c1-22-14(21)16(17(18,19)20)15(24-16)10-6-2-4-8-12(10)23-13-9-5-3-7-11(13)15/h2-9H,1H3
InChIKeyKHUJNQTVYOLPBW-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate (CID 134928701) is methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate is COC(=O)C1(C(F)(F)F)SC12c1ccccc1Oc1ccccc12.
What is the InChIKey of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate?
The InChIKey is KHUJNQTVYOLPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3S/c1-22-14(21)16(17(18,19)20)15(24-16)10-6-2-4-8-12(10)23-13-9-5-3-7-11(13)15/h2-9H,1H3.
What are the key properties of methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate?
methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)spiro[thiirane-3,9'-xanthene]-2-carboxylate is sourced from PubChem (CID 134928701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).