azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H7F9O3S — CID 162537341

IUPACazulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2cccccc1-2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F9O3S/c15-11(16,13(19,20)21)12(17,18)14(22,23)27(24,25)26-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H
InChIKeySJEXRXYMUCXQGH-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.93
Rot. Bonds5

About azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 162537341) has the molecular formula C14H7F9O3S and a molecular weight of 426.26 g/mol. Its IUPAC name is azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameazulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID162537341
Molecular FormulaC14H7F9O3S
Molecular Weight426.26 g/mol
Exact Mass426.00
IUPAC Nameazulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2cccccc1-2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F9O3S/c15-11(16,13(19,20)21)12(17,18)14(22,23)27(24,25)26-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H
InChIKeySJEXRXYMUCXQGH-UHFFFAOYSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-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 azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 162537341) is azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2cccccc1-2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SJEXRXYMUCXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F9O3S/c15-11(16,13(19,20)21)12(17,18)14(22,23)27(24,25)26-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H.
What are the key properties of azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 426.26 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-1-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 162537341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).