[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate

C14H15F6O6S2- — CID 140866340

IUPAC[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S([O-])(F)F)cc1
InChIInChI=1S/C14H16F6O6S2/c1-4-12(2,3)11(21)25-9-5-7-10(8-6-9)26-28(23,24)14(17,18)13(15,16)27(19,20)22/h5-8,22H,4H2,1-3H3/p-1
InChIKeyPHPVOJLFUKWSNU-UHFFFAOYSA-M
MW457.39 g/mol
LogP4.63
Rot. Bonds8

About [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate

[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate (PubChem CID 140866340) has the molecular formula C14H15F6O6S2- and a molecular weight of 457.39 g/mol. Its IUPAC name is [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
PubChem CID140866340
Molecular FormulaC14H15F6O6S2-
Molecular Weight457.39 g/mol
Exact Mass457.02
IUPAC Name[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S([O-])(F)F)cc1
InChIInChI=1S/C14H16F6O6S2/c1-4-12(2,3)11(21)25-9-5-7-10(8-6-9)26-28(23,24)14(17,18)13(15,16)27(19,20)22/h5-8,22H,4H2,1-3H3/p-1
InChIKeyPHPVOJLFUKWSNU-UHFFFAOYSA-M
XLogP4.63
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate (CID 140866340) is [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)S([O-])(F)F)cc1.
What is the InChIKey of [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate?
The InChIKey is PHPVOJLFUKWSNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F6O6S2/c1-4-12(2,3)11(21)25-9-5-7-10(8-6-9)26-28(23,24)14(17,18)13(15,16)27(19,20)22/h5-8,22H,4H2,1-3H3/p-1.
What are the key properties of [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate?
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate has a molecular weight of 457.39 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 140866340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).