sodium 2,3,4,5,9-pentafluorononane-1-sulfonate

C9H14F5NaO3S — CID 134206972

IUPACsodium 2,3,4,5,9-pentafluorononane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)C(F)C(F)C(F)CCCCF.[Na+]
InChIInChI=1S/C9H15F5O3S.Na/c10-4-2-1-3-6(11)8(13)9(14)7(12)5-18(15,16)17;/h6-9H,1-5H2,(H,15,16,17);/q;+1/p-1
InChIKeyZTKORPWVNHWTEJ-UHFFFAOYSA-M
MW320.26 g/mol
LogP-0.97
Rot. Bonds9

About sodium 2,3,4,5,9-pentafluorononane-1-sulfonate

sodium 2,3,4,5,9-pentafluorononane-1-sulfonate (PubChem CID 134206972) has the molecular formula C9H14F5NaO3S and a molecular weight of 320.26 g/mol. Its IUPAC name is sodium 2,3,4,5,9-pentafluorononane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3,4,5,9-pentafluorononane-1-sulfonate
PubChem CID134206972
Molecular FormulaC9H14F5NaO3S
Molecular Weight320.26 g/mol
Exact Mass320.05
IUPAC Namesodium 2,3,4,5,9-pentafluorononane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)C(F)C(F)C(F)CCCCF.[Na+]
InChIInChI=1S/C9H15F5O3S.Na/c10-4-2-1-3-6(11)8(13)9(14)7(12)5-18(15,16)17;/h6-9H,1-5H2,(H,15,16,17);/q;+1/p-1
InChIKeyZTKORPWVNHWTEJ-UHFFFAOYSA-M
XLogP-0.97
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
lithium 2,3,10-trifluorodecane-1-sulfonate
CID 134207596
sodium 2,3,6-trifluorohexane-1-sulfonate
CID 134207601
2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
CID 134206846
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
CID 134207029
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
potassium 2,3,4,5-tetrafluoropentane-1-sulfonate
CID 134207342

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5,9-pentafluorononane-1-sulfonate?
The IUPAC name of sodium 2,3,4,5,9-pentafluorononane-1-sulfonate (CID 134206972) is sodium 2,3,4,5,9-pentafluorononane-1-sulfonate.
What is the SMILES notation for sodium 2,3,4,5,9-pentafluorononane-1-sulfonate?
The canonical SMILES for sodium 2,3,4,5,9-pentafluorononane-1-sulfonate is O=S(=O)([O-])CC(F)C(F)C(F)C(F)CCCCF.[Na+].
What is the InChIKey of sodium 2,3,4,5,9-pentafluorononane-1-sulfonate?
The InChIKey is ZTKORPWVNHWTEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15F5O3S.Na/c10-4-2-1-3-6(11)8(13)9(14)7(12)5-18(15,16)17;/h6-9H,1-5H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5,9-pentafluorononane-1-sulfonate?
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate has a molecular weight of 320.26 g/mol, XLogP of -0.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5,9-pentafluorononane-1-sulfonate is sourced from PubChem (CID 134206972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).