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

C14H11F7O4S — CID 100652857

IUPAC[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-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-/m1/s1
InChIKeyKHXGAOQKUSRMLM-ZCFIWIBFSA-N
MW408.29 g/mol
LogP3.13
Rot. Bonds4

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

[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 100652857) 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-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID100652857
Molecular FormulaC14H11F7O4S
Molecular Weight408.29 g/mol
Exact Mass408.03
IUPAC Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-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-/m1/s1
InChIKeyKHXGAOQKUSRMLM-ZCFIWIBFSA-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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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 100652857) is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is KHXGAOQKUSRMLM-ZCFIWIBFSA-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-/m1/s1.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 100652857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).