sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate

C15H4F17NaO4S — CID 53438024

IUPACsodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(C(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C15H5F17O4S.Na/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35;/h1-4H,(H,33,34,35);/q;+1/p-1
InChIKeyMOCCJVUOTMVYOZ-UHFFFAOYSA-M
MW626.22 g/mol
LogP3.46
Rot. Bonds6

About sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate

sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate (PubChem CID 53438024) has the molecular formula C15H4F17NaO4S and a molecular weight of 626.22 g/mol. Its IUPAC name is sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate
PubChem CID53438024
Molecular FormulaC15H4F17NaO4S
Molecular Weight626.22 g/mol
Exact Mass625.95
IUPAC Namesodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(C(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C15H5F17O4S.Na/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35;/h1-4H,(H,33,34,35);/q;+1/p-1
InChIKeyMOCCJVUOTMVYOZ-UHFFFAOYSA-M
XLogP3.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-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-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate?
The IUPAC name of sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate (CID 53438024) is sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate.
What is the SMILES notation for sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate?
The canonical SMILES for sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate is O=S(=O)([O-])c1ccc(OC(F)(C(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate?
The InChIKey is MOCCJVUOTMVYOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H5F17O4S.Na/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35;/h1-4H,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate?
sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate has a molecular weight of 626.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1,1,1,2,2,3,5,6,7,7,7-undecafluoro-4,6-bis(trifluoromethyl)hept-4-en-3-yl]oxybenzenesulfonate is sourced from PubChem (CID 53438024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).