(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate

C17H20F4O8S — CID 139381003

IUPAC(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate
SMILESCC1(C)OCC(COCC(=O)Oc2ccc(F)cc2)(COS(=O)(=O)C(F)(F)F)CO1
InChIInChI=1S/C17H20F4O8S/c1-15(2)26-9-16(10-27-15,11-28-30(23,24)17(19,20)21)8-25-7-14(22)29-13-5-3-12(18)4-6-13/h3-6H,7-11H2,1-2H3
InChIKeyNCWZSCFUNNLRSJ-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.38
Rot. Bonds8

About (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate

(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate (PubChem CID 139381003) has the molecular formula C17H20F4O8S and a molecular weight of 460.40 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate
PubChem CID139381003
Molecular FormulaC17H20F4O8S
Molecular Weight460.40 g/mol
Exact Mass460.08
IUPAC Name(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate
SMILESCC1(C)OCC(COCC(=O)Oc2ccc(F)cc2)(COS(=O)(=O)C(F)(F)F)CO1
InChIInChI=1S/C17H20F4O8S/c1-15(2)26-9-16(10-27-15,11-28-30(23,24)17(19,20)21)8-25-7-14(22)29-13-5-3-12(18)4-6-13/h3-6H,7-11H2,1-2H3
InChIKeyNCWZSCFUNNLRSJ-UHFFFAOYSA-N
XLogP2.38
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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 (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate?
The IUPAC name of (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate (CID 139381003) is (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate.
What is the SMILES notation for (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate?
The canonical SMILES for (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate is CC1(C)OCC(COCC(=O)Oc2ccc(F)cc2)(COS(=O)(=O)C(F)(F)F)CO1.
What is the InChIKey of (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate?
The InChIKey is NCWZSCFUNNLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O8S/c1-15(2)26-9-16(10-27-15,11-28-30(23,24)17(19,20)21)8-25-7-14(22)29-13-5-3-12(18)4-6-13/h3-6H,7-11H2,1-2H3.
What are the key properties of (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate?
(4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate has a molecular weight of 460.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[[2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-5-yl]methoxy]acetate is sourced from PubChem (CID 139381003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).