3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid

C8H5F13O4S — CID 139597220

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O4S/c9-3(10,1-2(22)26(23,24)25)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H2,(H,23,24,25)
InChIKeyTWHCHVHSCCYMJT-UHFFFAOYSA-N
MW444.17 g/mol
LogP3.32
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid (PubChem CID 139597220) has the molecular formula C8H5F13O4S and a molecular weight of 444.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid
PubChem CID139597220
Molecular FormulaC8H5F13O4S
Molecular Weight444.17 g/mol
Exact Mass443.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O4S/c9-3(10,1-2(22)26(23,24)25)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H2,(H,23,24,25)
InChIKeyTWHCHVHSCCYMJT-UHFFFAOYSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid (CID 139597220) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid is O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid?
The InChIKey is TWHCHVHSCCYMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O4S/c9-3(10,1-2(22)26(23,24)25)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2,22H,1H2,(H,23,24,25).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid has a molecular weight of 444.17 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctane-1-sulfonic acid is sourced from PubChem (CID 139597220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).