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

C9HF19O4S — CID 139594233

IUPAC1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonic acid
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)
InChIKeyATRBTZDPCWXQJC-UHFFFAOYSA-N
MW566.13 g/mol
LogP5.41
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-sulfonic acid

1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonic acid (PubChem CID 139594233) has the molecular formula C9HF19O4S and a molecular weight of 566.13 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-sulfonic acid.

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-sulfonic acid
PubChem CID139594233
Molecular FormulaC9HF19O4S
Molecular Weight566.13 g/mol
Exact Mass565.93
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-sulfonic acid
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)
InChIKeyATRBTZDPCWXQJC-UHFFFAOYSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexyl)oxy)-1,1,2,2-tetrafluoroethane-1-sulfonic acid
CID 139596985
mOPFLSA n=5
CID 139596849
PEFAS(n6)
CID 139598000
OPFLSA_ii n=4
CID 101454725
5-(Perfluoromethoxy)perfluoropentane sulfonic acid
CID 138394906
ME-PFSAs(n7)
CID 139594534
OPFLSA_ii n=6
CID 139594536
OPFLSA_ii n=5
CID 139594679
HOPFLSA n=5
CID 139595509
OPFLSA_i n=3
CID 139595640
OPFLSA_ii n=7
CID 139595773
ME-PFSAs(n6)
CID 139595990

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-sulfonic acid?
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-sulfonic acid (CID 139594233) 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-sulfonic acid.
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-sulfonic acid?
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-sulfonic acid 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-sulfonic acid?
The InChIKey is ATRBTZDPCWXQJC-UHFFFAOYSA-N. 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).
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-sulfonic acid?
1,1,2,2,3,3,4,4,5,5-decafluoro-5-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]pentane-1-sulfonic acid has a molecular weight of 566.13 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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-sulfonic acid is sourced from PubChem (CID 139594233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).