3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

C6H4F9O3S- — CID 20734542

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)([O-])CCC(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)/p-1
InChIKeyTXGIGTRUEITPSC-UHFFFAOYSA-M
MW327.14 g/mol
LogP2.39
Rot. Bonds5

About 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 20734542) has the molecular formula C6H4F9O3S- and a molecular weight of 327.14 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID20734542
Molecular FormulaC6H4F9O3S-
Molecular Weight327.14 g/mol
Exact Mass326.97
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)([O-])CCC(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)/p-1
InChIKeyTXGIGTRUEITPSC-UHFFFAOYSA-M
XLogP2.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 52.39
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'}

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Related Compounds

4:2 Fluorotelomer sulfonic acid
CID 20734543
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonate
CID 23696809
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-(Perfluorohexyl)ethane-1-sulfonate
CID 20734544
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
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
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecane-1-sulphonyl chloride
CID 111556
1-Nonanesulfonyl chloride, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-
CID 119677
1-Dodecanesulfonyl chloride, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluoro-
CID 119687
FT-Pfsa; C4H5F5O3S
CID 85694534

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 20734542) is 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is O=S(=O)([O-])CCC(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-nonafluorohexane-1-sulfonate?
The InChIKey is TXGIGTRUEITPSC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 327.14 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 20734542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).