1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate

C9F19O4S- — CID 162679367

IUPAC1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF19O4S/c10-1(5(17,18)19,6(20,21)22)7(23,24)32-8(25,26)3(13,14)2(11,12)4(15,16)9(27,28)33(29,30)31/h(H,29,30,31)/p-1
InChIKeyATRBTZDPCWXQJC-UHFFFAOYSA-M
MW565.12 g/mol
LogP5.07
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate

1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate (PubChem CID 162679367) has the molecular formula C9F19O4S- and a molecular weight of 565.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate
PubChem CID162679367
Molecular FormulaC9F19O4S-
Molecular Weight565.12 g/mol
Exact Mass564.92
IUPAC Name1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF19O4S/c10-1(5(17,18)19,6(20,21)22)7(23,24)32-8(25,26)3(13,14)2(11,12)4(15,16)9(27,28)33(29,30)31/h(H,29,30,31)/p-1
InChIKeyATRBTZDPCWXQJC-UHFFFAOYSA-M
XLogP5.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.12
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate (CID 162679367) is 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate?
The InChIKey is ATRBTZDPCWXQJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9HF19O4S/c10-1(5(17,18)19,6(20,21)22)7(23,24)32-8(25,26)3(13,14)2(11,12)4(15,16)9(27,28)33(29,30)31/h(H,29,30,31)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate has a molecular weight of 565.12 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonate is sourced from PubChem (CID 162679367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).