(2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate

C18H15F3O7S — CID 15715411

IUPAC(2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate
SMILESCC1(C)OC(=O)c2c(cc(OCc3ccccc3)cc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C18H15F3O7S/c1-17(2)26-13-8-12(25-10-11-6-4-3-5-7-11)9-14(15(13)16(22)27-17)28-29(23,24)18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyBJIQUQJTTKQWCR-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.78
Rot. Bonds5

About (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate

(2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate (PubChem CID 15715411) has the molecular formula C18H15F3O7S and a molecular weight of 432.37 g/mol. Its IUPAC name is (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate
PubChem CID15715411
Molecular FormulaC18H15F3O7S
Molecular Weight432.37 g/mol
Exact Mass432.05
IUPAC Name(2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate
SMILESCC1(C)OC(=O)c2c(cc(OCc3ccccc3)cc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C18H15F3O7S/c1-17(2)26-13-8-12(25-10-11-6-4-3-5-7-11)9-14(15(13)16(22)27-17)28-29(23,24)18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyBJIQUQJTTKQWCR-UHFFFAOYSA-N
XLogP3.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate (CID 15715411) is (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate is CC1(C)OC(=O)c2c(cc(OCc3ccccc3)cc2OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
The InChIKey is BJIQUQJTTKQWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O7S/c1-17(2)26-13-8-12(25-10-11-6-4-3-5-7-11)9-14(15(13)16(22)27-17)28-29(23,24)18(19,20)21/h3-9H,10H2,1-2H3.
What are the key properties of (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate?
(2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate has a molecular weight of 432.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-oxo-7-phenylmethoxy-1,3-benzodioxin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15715411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).