(2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate

C10HF13O4S — CID 10027424

IUPAC(2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C10HF13O4S/c11-1-2(12)4(14)6(5(15)3(1)13)26-28(24,25)10(22,23)9(20,21)27-8(18,19)7(16)17/h7H
InChIKeyXUPFGQLTGOQBMQ-UHFFFAOYSA-N
MW464.16 g/mol
LogP4.15
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate

(2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate (PubChem CID 10027424) has the molecular formula C10HF13O4S and a molecular weight of 464.16 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
PubChem CID10027424
Molecular FormulaC10HF13O4S
Molecular Weight464.16 g/mol
Exact Mass463.94
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)F
InChIInChI=1S/C10HF13O4S/c11-1-2(12)4(14)6(5(15)3(1)13)26-28(24,25)10(22,23)9(20,21)27-8(18,19)7(16)17/h7H
InChIKeyXUPFGQLTGOQBMQ-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.16
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate (CID 10027424) is (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)C(F)(F)OC(F)(F)C(F)F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
The InChIKey is XUPFGQLTGOQBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HF13O4S/c11-1-2(12)4(14)6(5(15)3(1)13)26-28(24,25)10(22,23)9(20,21)27-8(18,19)7(16)17/h7H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate?
(2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate has a molecular weight of 464.16 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 10027424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).