1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid

C8HF17O4S — CID 139598276

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)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/C8HF17O4S/c9-1(4(14,15)16,5(17,18)19)6(20,21)29-7(22,23)2(10,11)3(12,13)8(24,25)30(26,27)28/h(H,26,27,28)
InChIKeyZUOUXWHDAWGKBG-UHFFFAOYSA-N
MW516.13 g/mol
LogP4.77
Rot. Bonds7

About 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid (PubChem CID 139598276) has the molecular formula C8HF17O4S and a molecular weight of 516.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid
PubChem CID139598276
Molecular FormulaC8HF17O4S
Molecular Weight516.13 g/mol
Exact Mass515.93
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)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/C8HF17O4S/c9-1(4(14,15)16,5(17,18)19)6(20,21)29-7(22,23)2(10,11)3(12,13)8(24,25)30(26,27)28/h(H,26,27,28)
InChIKeyZUOUXWHDAWGKBG-UHFFFAOYSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.13
LogP ≤ 54.77
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'}

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Related Compounds

CID 2776108
CID 2776108
CID 139595561
CID 139595561
CID 101454725
CID 101454725
CID 139594233
CID 139594233
CID 139594679
CID 139594679
CID 139595640
CID 139595640
CID 139595990
CID 139595990
CID 139596091
CID 139596091
CID 139596680
CID 139596680
CID 139597355
CID 139597355
CID 12865309
CID 12865309
CID 162679367
CID 162679367

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid (CID 139598276) is 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid is O=S(=O)(O)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-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid?
The InChIKey is ZUOUXWHDAWGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O4S/c9-1(4(14,15)16,5(17,18)19)6(20,21)29-7(22,23)2(10,11)3(12,13)8(24,25)30(26,27)28/h(H,26,27,28).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid has a molecular weight of 516.13 g/mol, XLogP of 4.77, 7 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-octafluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]butane-1-sulfonic acid is sourced from PubChem (CID 139598276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).