3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid

C6H5F9O3S — CID 165360292

IUPAC3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid
SMILESO=S(=O)(O)[13CH2][13CH2]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)/i1+1,2+1
InChIKeyTXGIGTRUEITPSC-ZDOIIHCHSA-N
MW330.14 g/mol
LogP2.73
Rot. Bonds5

About 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid

3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid (PubChem CID 165360292) has the molecular formula C6H5F9O3S and a molecular weight of 330.14 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid
PubChem CID165360292
Molecular FormulaC6H5F9O3S
Molecular Weight330.14 g/mol
Exact Mass329.99
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid
SMILESO=S(=O)(O)[13CH2][13CH2]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)/i1+1,2+1
InChIKeyTXGIGTRUEITPSC-ZDOIIHCHSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

6:2 FTSA
CID 119688
1H,1H,2H,2H-Perfluorodecanesulfonic acid
CID 3016044
4:2 Fluorotelomer sulfonic acid
CID 20734543
Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-1-octanesulfonic acid
CID 19027325
2-(Perfluorododecyl)ethane-1-sulfonic acid
CID 23136179
10:2 Fluorotelomer sulfonic acid
CID 23136180
5H-Perfluorohexanesulfonic acid
CID 139594766
6H-Perfluoroheptanesulfonic acid
CID 139597043
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
4H-Perfluoropentanesulfonic acid
CID 139597747
1-Heptanesulfonyl chloride, 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-
CID 103439

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid (CID 165360292) is 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid is O=S(=O)(O)[13CH2][13CH2]C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid?
The InChIKey is TXGIGTRUEITPSC-ZDOIIHCHSA-N. The full InChI is InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)/i1+1,2+1.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid?
3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid has a molecular weight of 330.14 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluoro(1,2-13C2)hexane-1-sulfonic acid is sourced from PubChem (CID 165360292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).