trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate

C19H16ClF3O3S — CID 134869597

IUPACtrifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate
SMILESO=C(OC(F)(F)F)C(c1ccccc1)C1(c2ccccc2)OC(CCl)CS1
InChIInChI=1S/C19H16ClF3O3S/c20-11-15-12-27-18(25-15,14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)17(24)26-19(21,22)23/h1-10,15-16H,11-12H2
InChIKeyZYHLYDAGJSISEV-UHFFFAOYSA-N
MW416.85 g/mol
LogP5.06
Rot. Bonds5

About trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate

trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate (PubChem CID 134869597) has the molecular formula C19H16ClF3O3S and a molecular weight of 416.85 g/mol. Its IUPAC name is trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate.

Molecular Properties

Compound Nametrifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate
PubChem CID134869597
Molecular FormulaC19H16ClF3O3S
Molecular Weight416.85 g/mol
Exact Mass416.05
IUPAC Nametrifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate
SMILESO=C(OC(F)(F)F)C(c1ccccc1)C1(c2ccccc2)OC(CCl)CS1
InChIInChI=1S/C19H16ClF3O3S/c20-11-15-12-27-18(25-15,14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)17(24)26-19(21,22)23/h1-10,15-16H,11-12H2
InChIKeyZYHLYDAGJSISEV-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
CID 57355042
methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11374694
benzyl (3S,5R)-5-(chloromethyl)-5-(2,4-difluorophenyl)oxolane-3-carboxylate
CID 170226938
Benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate
CID 10428379
(4S,5R)-5-(4-phenylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
CID 132538532

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate?
The IUPAC name of trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate (CID 134869597) is trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate.
What is the SMILES notation for trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate?
The canonical SMILES for trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate is O=C(OC(F)(F)F)C(c1ccccc1)C1(c2ccccc2)OC(CCl)CS1.
What is the InChIKey of trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate?
The InChIKey is ZYHLYDAGJSISEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3O3S/c20-11-15-12-27-18(25-15,14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)17(24)26-19(21,22)23/h1-10,15-16H,11-12H2.
What are the key properties of trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate?
trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate has a molecular weight of 416.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate is sourced from PubChem (CID 134869597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).