sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate

C16H4F19NaO4S — CID 23677324

IUPACsodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H5F19O4S.Na/c17-10(18,19)7(8(11(20,21)22)39-5-1-3-6(4-2-5)40(36,37)38)9(14(27,28)29,12(23,24)15(30,31)32)13(25,26)16(33,34)35;/h1-4H,(H,36,37,38);/q;+1/p-1
InChIKeyYRGZRQQDHPUQBE-UHFFFAOYSA-M
MW676.22 g/mol
LogP4.30
Rot. Bonds6

About sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate

sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate (PubChem CID 23677324) has the molecular formula C16H4F19NaO4S and a molecular weight of 676.22 g/mol. Its IUPAC name is sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate
PubChem CID23677324
Molecular FormulaC16H4F19NaO4S
Molecular Weight676.22 g/mol
Exact Mass675.94
IUPAC Namesodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C16H5F19O4S.Na/c17-10(18,19)7(8(11(20,21)22)39-5-1-3-6(4-2-5)40(36,37)38)9(14(27,28)29,12(23,24)15(30,31)32)13(25,26)16(33,34)35;/h1-4H,(H,36,37,38);/q;+1/p-1
InChIKeyYRGZRQQDHPUQBE-UHFFFAOYSA-M
XLogP4.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.22
LogP ≤ 54.30
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-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate?
The IUPAC name of sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate (CID 23677324) is sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate.
What is the SMILES notation for sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate?
The canonical SMILES for sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate is O=S(=O)([O-])c1ccc(OC(=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate?
The InChIKey is YRGZRQQDHPUQBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H5F19O4S.Na/c17-10(18,19)7(8(11(20,21)22)39-5-1-3-6(4-2-5)40(36,37)38)9(14(27,28)29,12(23,24)15(30,31)32)13(25,26)16(33,34)35;/h1-4H,(H,36,37,38);/q;+1/p-1.
What are the key properties of sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate?
sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate has a molecular weight of 676.22 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate is sourced from PubChem (CID 23677324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).