[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C14H11F7O4S — CID 100652848

IUPAC[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H11F7O4S/c15-10-7(11(16)13(18)9(12(10)17)14(19,20)21)4-25-8(22)3-6-1-2-26(23,24)5-6/h6H,1-5H2/t6-/m0/s1
InChIKeyKHXGAOQKUSRMLM-LURJTMIESA-N
MW408.29 g/mol
LogP3.13
Rot. Bonds4

About [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 100652848) has the molecular formula C14H11F7O4S and a molecular weight of 408.29 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID100652848
Molecular FormulaC14H11F7O4S
Molecular Weight408.29 g/mol
Exact Mass408.03
IUPAC Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H11F7O4S/c15-10-7(11(16)13(18)9(12(10)17)14(19,20)21)4-25-8(22)3-6-1-2-26(23,24)5-6/h6H,1-5H2/t6-/m0/s1
InChIKeyKHXGAOQKUSRMLM-LURJTMIESA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
trans-[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54263503
[4-(Ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 76115135
2-(S)-Trifluoromethanesulfonyl-3-(S)-methylpentanoic acid, benzyl ester
CID 131722683
2-(S)-Trifluoromethanesulfonyl-3-(R)-methylpentanoic acid, benzyl ester
CID 131722686
[4-(ethylsulfonylmethyl)-2,3,5,6-tetrafluorophenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 141549043
Benzyl 2-(fluoromethyl)-1,1-dioxothiolane-2-carboxylate
CID 178052704
Benzyl 4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 19087601
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 100652857
[2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 119035687
Benzyl 3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropanoate
CID 123191562
(2-Fluorophenyl)methyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 133729084

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 100652848) is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is O=C(C[C@@H]1CCS(=O)(=O)C1)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is KHXGAOQKUSRMLM-LURJTMIESA-N. The full InChI is InChI=1S/C14H11F7O4S/c15-10-7(11(16)13(18)9(12(10)17)14(19,20)21)4-25-8(22)3-6-1-2-26(23,24)5-6/h6H,1-5H2/t6-/m0/s1.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 408.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 100652848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).