[1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate

C21H20F4O6S — CID 165020565

IUPAC[1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
SMILESO=C(Cc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)F
InChIInChI=1S/C21H20F4O6S/c22-19(23)17(14-20(29-11-12-30-20)16-9-5-2-6-10-16)31-32(27,28)21(24,25)18(26)13-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2
InChIKeyLCCWNOJIXJYWOU-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.66
Rot. Bonds10

About [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate

[1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate (PubChem CID 165020565) has the molecular formula C21H20F4O6S and a molecular weight of 476.44 g/mol. Its IUPAC name is [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate.

Molecular Properties

Compound Name[1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
PubChem CID165020565
Molecular FormulaC21H20F4O6S
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC Name[1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
SMILESO=C(Cc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)F
InChIInChI=1S/C21H20F4O6S/c22-19(23)17(14-20(29-11-12-30-20)16-9-5-2-6-10-16)31-32(27,28)21(24,25)18(26)13-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2
InChIKeyLCCWNOJIXJYWOU-UHFFFAOYSA-N
XLogP3.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-4,4,4-trifluoro-1-phenylmethoxy-3-(trifluoromethylsulfonyloxy)butan-2-yl] benzoate
CID 11477293
(2R)-2-(Trifluoromethylsulfonyloxy)-3-phenylpropanoic acid benzyl ester
CID 10430339
(alphaR)-alpha-(Trifluoromethylsulfonyloxy)cyclohexanepropionic acid benzyl ester
CID 10596786
Benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 14523454
Benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14804498
(R)-Benzyl 4-Phenyl-2-(((trifluoromethyl)sulfonyl)oxy)butanoate
CID 18646723
benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 59038114
Benzyl 3-cyclohexyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 85199325
Benzyl (2S)-cyclohexyl{[(trifluoromethyl)sulfonyl]oxy}ethanoate
CID 86758873
benzyl (2S)-2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 87783719
Benzyl 2-cyclohexyl-2-(trifluoromethylsulfonyloxy)acetate
CID 87853608
Benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 87854396

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?
The IUPAC name of [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate (CID 165020565) is [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate.
What is the SMILES notation for [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?
The canonical SMILES for [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate is O=C(Cc1ccccc1)C(F)(F)S(=O)(=O)OC(CC1(c2ccccc2)OCCO1)C(F)F.
What is the InChIKey of [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?
The InChIKey is LCCWNOJIXJYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O6S/c22-19(23)17(14-20(29-11-12-30-20)16-9-5-2-6-10-16)31-32(27,28)21(24,25)18(26)13-15-7-3-1-4-8-15/h1-10,17,19H,11-14H2.
What are the key properties of [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate?
[1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate has a molecular weight of 476.44 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate is sourced from PubChem (CID 165020565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).