3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate

C8H4F13O3S- — CID 20734544

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)/p-1
InChIKeyVIONGDJUYAYOPU-UHFFFAOYSA-M
MW427.16 g/mol
LogP3.66
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate (PubChem CID 20734544) has the molecular formula C8H4F13O3S- and a molecular weight of 427.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
PubChem CID20734544
Molecular FormulaC8H4F13O3S-
Molecular Weight427.16 g/mol
Exact Mass426.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)/p-1
InChIKeyVIONGDJUYAYOPU-UHFFFAOYSA-M
XLogP3.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.66
H-Bond Donors ≤ 50
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate with MolForge

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Related Compounds

6:2 FTSA
CID 119688
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonamide
CID 11669093
1H,1H,2H,2H-Perfluorodecanesulfonic acid
CID 3016044
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonate
CID 23696809
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-octanesulfonic acid
CID 19027325
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanesulfonyl chloride
CID 119685
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecanesulfonyl chloride
CID 119686
2-(Perfluorododecyl)ethane-1-sulfonic acid
CID 23136179
10:2 Fluorotelomer sulfonic acid
CID 23136180
1-octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ammonium salt
CID 15333601
1-Heptanesulfonyl chloride, 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-
CID 103439
1-Undecanesulfonyl chloride, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoro-
CID 103440

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate (CID 20734544) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate is O=S(=O)([O-])CCC(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-tridecafluorooctane-1-sulfonate?
The InChIKey is VIONGDJUYAYOPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)/p-1.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate has a molecular weight of 427.16 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 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-tridecafluorooctane-1-sulfonate is sourced from PubChem (CID 20734544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).