[1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate

C24H8F26O7S2 — CID 22603565

IUPAC[1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C24H8F26O7S2/c25-13(26,15(29,30)19(37,17(33,34)21(39,40)41)56-58(51,52)23(45,46)47)9-1-5-11(6-2-9)55-12-7-3-10(4-8-12)14(27,28)16(31,32)20(38,18(35,36)22(42,43)44)57-59(53,54)24(48,49)50/h1-8H
InChIKeyVXTARLLSMBKQQZ-UHFFFAOYSA-N
MW966.40 g/mol
LogP10.39
Rot. Bonds14

About [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate

[1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate (PubChem CID 22603565) has the molecular formula C24H8F26O7S2 and a molecular weight of 966.40 g/mol. Its IUPAC name is [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate
PubChem CID22603565
Molecular FormulaC24H8F26O7S2
Molecular Weight966.40 g/mol
Exact Mass965.93
IUPAC Name[1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C24H8F26O7S2/c25-13(26,15(29,30)19(37,17(33,34)21(39,40)41)56-58(51,52)23(45,46)47)9-1-5-11(6-2-9)55-12-7-3-10(4-8-12)14(27,28)16(31,32)20(38,18(35,36)22(42,43)44)57-59(53,54)24(48,49)50/h1-8H
InChIKeyVXTARLLSMBKQQZ-UHFFFAOYSA-N
XLogP10.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.40
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate (CID 22603565) is [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate is O=S(=O)(OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(OS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate?
The InChIKey is VXTARLLSMBKQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8F26O7S2/c25-13(26,15(29,30)19(37,17(33,34)21(39,40)41)56-58(51,52)23(45,46)47)9-1-5-11(6-2-9)55-12-7-3-10(4-8-12)14(27,28)16(31,32)20(38,18(35,36)22(42,43)44)57-59(53,54)24(48,49)50/h1-8H.
What are the key properties of [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate?
[1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate has a molecular weight of 966.40 g/mol, XLogP of 10.39, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[1,1,2,2,3,4,4,5,5,5-decafluoro-3-(trifluoromethylsulfonyloxy)pentyl]phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22603565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).