sodium 2,3,6-trifluorohexane-1-sulfonate

C6H10F3NaO3S — CID 134207601

IUPACsodium 2,3,6-trifluorohexane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)C(F)CCCF.[Na+]
InChIInChI=1S/C6H11F3O3S.Na/c7-3-1-2-5(8)6(9)4-13(10,11)12;/h5-6H,1-4H2,(H,10,11,12);/q;+1/p-1
InChIKeyZWKYRYVGHJNTEY-UHFFFAOYSA-M
MW242.19 g/mol
LogP-2.04
Rot. Bonds6

About sodium 2,3,6-trifluorohexane-1-sulfonate

sodium 2,3,6-trifluorohexane-1-sulfonate (PubChem CID 134207601) has the molecular formula C6H10F3NaO3S and a molecular weight of 242.19 g/mol. Its IUPAC name is sodium 2,3,6-trifluorohexane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,3,6-trifluorohexane-1-sulfonate
PubChem CID134207601
Molecular FormulaC6H10F3NaO3S
Molecular Weight242.19 g/mol
Exact Mass242.02
IUPAC Namesodium 2,3,6-trifluorohexane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)C(F)CCCF.[Na+]
InChIInChI=1S/C6H11F3O3S.Na/c7-3-1-2-5(8)6(9)4-13(10,11)12;/h5-6H,1-4H2,(H,10,11,12);/q;+1/p-1
InChIKeyZWKYRYVGHJNTEY-UHFFFAOYSA-M
XLogP-2.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2,3,6-trifluorohexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium 2,3,10-trifluorodecane-1-sulfonate
CID 134207596
sodium 2,3,4,5,9-pentafluorononane-1-sulfonate
CID 134206972
tetraethylazanium;2,3,12-trifluorododecane-1-sulfonate
CID 134207029
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
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;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
2,3,11-trifluoroundecane-1-sulfonic acid
CID 134206558
potassium 2,3,4,5-tetrafluoropentane-1-sulfonate
CID 134207342
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
2,9-difluorononane-1-sulfonate;tetraethylazanium
CID 134207269

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,6-trifluorohexane-1-sulfonate?
The IUPAC name of sodium 2,3,6-trifluorohexane-1-sulfonate (CID 134207601) is sodium 2,3,6-trifluorohexane-1-sulfonate.
What is the SMILES notation for sodium 2,3,6-trifluorohexane-1-sulfonate?
The canonical SMILES for sodium 2,3,6-trifluorohexane-1-sulfonate is O=S(=O)([O-])CC(F)C(F)CCCF.[Na+].
What is the InChIKey of sodium 2,3,6-trifluorohexane-1-sulfonate?
The InChIKey is ZWKYRYVGHJNTEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11F3O3S.Na/c7-3-1-2-5(8)6(9)4-13(10,11)12;/h5-6H,1-4H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2,3,6-trifluorohexane-1-sulfonate?
sodium 2,3,6-trifluorohexane-1-sulfonate has a molecular weight of 242.19 g/mol, XLogP of -2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,6-trifluorohexane-1-sulfonate is sourced from PubChem (CID 134207601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).