[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate

C13H14F6O8S — CID 123614208

IUPAC[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(=O)C(F)(F)S(=O)(=O)OC(CC1(C)OCCCO1)C(F)(F)F
InChIInChI=1S/C13H14F6O8S/c1-7(14)9(20)26-10(21)13(18,19)28(22,23)27-8(12(15,16)17)6-11(2)24-4-3-5-25-11/h8H,1,3-6H2,2H3
InChIKeySVYDAHIDXIHXHH-UHFFFAOYSA-N
MW444.30 g/mol
LogP1.95
Rot. Bonds7

About [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate

[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate (PubChem CID 123614208) has the molecular formula C13H14F6O8S and a molecular weight of 444.30 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate
PubChem CID123614208
Molecular FormulaC13H14F6O8S
Molecular Weight444.30 g/mol
Exact Mass444.03
IUPAC Name[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(=O)C(F)(F)S(=O)(=O)OC(CC1(C)OCCCO1)C(F)(F)F
InChIInChI=1S/C13H14F6O8S/c1-7(14)9(20)26-10(21)13(18,19)28(22,23)27-8(12(15,16)17)6-11(2)24-4-3-5-25-11/h8H,1,3-6H2,2H3
InChIKeySVYDAHIDXIHXHH-UHFFFAOYSA-N
XLogP1.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate
CID 123328800
1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,3,3,3-tetrafluoropropanoate;1-adamantylmethyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantylmethyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantylmethyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,3,3,3-tetrafluoropropanoate;1-adamantylmethyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylpropanoate;1-adamantylmethyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylpropanoate
CID 165062658
[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate
CID 123989538
(2S)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-amine
CID 130723566
tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate
CID 101192503
[3-(2,5-dimethyl-1,3-dioxan-2-yl)-1,1,1-trifluoropropan-2-yl] 2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
CID 90275648
1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate;1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylacetate;1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate;1-adamantyl 2,3,3,3-tetrafluoro-2-[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl]oxysulfonylpropanoate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 2-[(3-acetyl-1-adamantyl)amino]-1,1-difluoro-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-[(3-methyl-1-adamantyl)amino]-2-oxoethanesulfonate;[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)amino]ethanesulfonate
CID 165069924
[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate
CID 88582496
1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate
CID 123922510
2-anilino-1,1-difluoro-2-oxoethanesulfonyl fluoride;1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-ol;[1,1,1-trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 2-anilino-1,1-difluoro-2-oxoethanesulfonate
CID 164950906
2,2-difluoro-2-(1-hydroxycyclopentyl)-N-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]acetamide
CID 124742501
1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360604

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate (CID 123614208) is [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(=O)C(F)(F)S(=O)(=O)OC(CC1(C)OCCCO1)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate?
The InChIKey is SVYDAHIDXIHXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O8S/c1-7(14)9(20)26-10(21)13(18,19)28(22,23)27-8(12(15,16)17)6-11(2)24-4-3-5-25-11/h8H,1,3-6H2,2H3.
What are the key properties of [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate?
[2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate has a molecular weight of 444.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 123614208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).