1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate

C8H9F10O5S- — CID 123911042

IUPAC1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate
SMILESCC(C)OC(F)(F)CC(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)OF
InChIInChI=1S/C6H9F5O.C2HF5O4S/c1-4(2)12-6(10,11)3-5(7,8)9;3-1(4,11-7)2(5,6)12(8,9)10/h4H,3H2,1-2H3;(H,8,9,10)/p-1
InChIKeyPPHJPIZBUZJCQQ-UHFFFAOYSA-M
MW407.20 g/mol
LogP3.57
Rot. Bonds6

About 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate

1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate (PubChem CID 123911042) has the molecular formula C8H9F10O5S- and a molecular weight of 407.20 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate
PubChem CID123911042
Molecular FormulaC8H9F10O5S-
Molecular Weight407.20 g/mol
Exact Mass407.00
IUPAC Name1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate
SMILESCC(C)OC(F)(F)CC(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)OF
InChIInChI=1S/C6H9F5O.C2HF5O4S/c1-4(2)12-6(10,11)3-5(7,8)9;3-1(4,11-7)2(5,6)12(8,9)10/h4H,3H2,1-2H3;(H,8,9,10)/p-1
InChIKeyPPHJPIZBUZJCQQ-UHFFFAOYSA-M
XLogP3.57
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate (CID 123911042) is 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate is CC(C)OC(F)(F)CC(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)OF.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate?
The InChIKey is PPHJPIZBUZJCQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9F5O.C2HF5O4S/c1-4(2)12-6(10,11)3-5(7,8)9;3-1(4,11-7)2(5,6)12(8,9)10/h4H,3H2,1-2H3;(H,8,9,10)/p-1.
What are the key properties of 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate?
1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate has a molecular weight of 407.20 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-propan-2-yloxypropane;1,1,2,2-tetrafluoro-2-fluorooxyethanesulfonate is sourced from PubChem (CID 123911042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).