[4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C20H8F14O6S — CID 91743109

IUPAC[4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F14O6S/c21-15(22,17(25,26)19(29,30)31)13(35)39-9-1-5-11(6-2-9)41(37,38)12-7-3-10(4-8-12)40-14(36)16(23,24)18(27,28)20(32,33)34/h1-8H
InChIKeyZQJHQHZUVTZYAI-UHFFFAOYSA-N
MW642.32 g/mol
LogP6.00
Rot. Bonds8

About [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91743109) has the molecular formula C20H8F14O6S and a molecular weight of 642.32 g/mol. Its IUPAC name is [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91743109
Molecular FormulaC20H8F14O6S
Molecular Weight642.32 g/mol
Exact Mass641.98
IUPAC Name[4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F14O6S/c21-15(22,17(25,26)19(29,30)31)13(35)39-9-1-5-11(6-2-9)41(37,38)12-7-3-10(4-8-12)40-14(36)16(23,24)18(27,28)20(32,33)34/h1-8H
InChIKeyZQJHQHZUVTZYAI-UHFFFAOYSA-N
XLogP6.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.32
LogP ≤ 56.00
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91743109) is [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZQJHQHZUVTZYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F14O6S/c21-15(22,17(25,26)19(29,30)31)13(35)39-9-1-5-11(6-2-9)41(37,38)12-7-3-10(4-8-12)40-14(36)16(23,24)18(27,28)20(32,33)34/h1-8H.
What are the key properties of [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 642.32 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91743109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).