sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate

C12H4F11NaO4S — CID 23662537

IUPACsodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C12H5F11O4S.Na/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26;/h1-4H,(H,24,25,26);/q;+1/p-1
InChIKeyVLOGHPGPUCKSEA-UHFFFAOYSA-M
MW476.20 g/mol
LogP1.55
Rot. Bonds4

About sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate

sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate (PubChem CID 23662537) has the molecular formula C12H4F11NaO4S and a molecular weight of 476.20 g/mol. Its IUPAC name is sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate
PubChem CID23662537
Molecular FormulaC12H4F11NaO4S
Molecular Weight476.20 g/mol
Exact Mass475.96
IUPAC Namesodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C12H5F11O4S.Na/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26;/h1-4H,(H,24,25,26);/q;+1/p-1
InChIKeyVLOGHPGPUCKSEA-UHFFFAOYSA-M
XLogP1.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate 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 sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate?
The IUPAC name of sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate (CID 23662537) is sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate.
What is the SMILES notation for sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate?
The canonical SMILES for sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate is O=S(=O)([O-])c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate?
The InChIKey is VLOGHPGPUCKSEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H5F11O4S.Na/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)27-5-1-3-6(4-2-5)28(24,25)26;/h1-4H,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate?
sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate has a molecular weight of 476.20 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonate is sourced from PubChem (CID 23662537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).