3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate

C9H8F11O4S- — CID 132595460

IUPAC3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F11O4S/c10-5(11,4-24-2-1-3-25(21,22)23)6(12,13)7(14,15)8(16,17)9(18,19)20/h1-4H2,(H,21,22,23)/p-1
InChIKeyZXZHOZOVYMWTNR-UHFFFAOYSA-M
MW421.20 g/mol
LogP3.04
Rot. Bonds9

About 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate

3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate (PubChem CID 132595460) has the molecular formula C9H8F11O4S- and a molecular weight of 421.20 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate
PubChem CID132595460
Molecular FormulaC9H8F11O4S-
Molecular Weight421.20 g/mol
Exact Mass421.00
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F11O4S/c10-5(11,4-24-2-1-3-25(21,22)23)6(12,13)7(14,15)8(16,17)9(18,19)20/h1-4H2,(H,21,22,23)/p-1
InChIKeyZXZHOZOVYMWTNR-UHFFFAOYSA-M
XLogP3.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate (CID 132595460) is 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate is O=S(=O)([O-])CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate?
The InChIKey is ZXZHOZOVYMWTNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F11O4S/c10-5(11,4-24-2-1-3-25(21,22)23)6(12,13)7(14,15)8(16,17)9(18,19)20/h1-4H2,(H,21,22,23)/p-1.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate?
3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate has a molecular weight of 421.20 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propane-1-sulfonate is sourced from PubChem (CID 132595460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).