potassium 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

C16H4F19KO4S — CID 164512281

IUPACpotassium 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.[K+]
InChIInChI=1S/C16H5F19O4S.K/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
InChIKeyOZFCPMHMGOWWNS-UHFFFAOYSA-M
MW692.33 g/mol
LogP4.30
Rot. Bonds6

About potassium 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

potassium 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 164512281) has the molecular formula C16H4F19KO4S and a molecular weight of 692.33 g/mol. Its IUPAC name is potassium 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 Namepotassium 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 CID164512281
Molecular FormulaC16H4F19KO4S
Molecular Weight692.33 g/mol
Exact Mass691.92
IUPAC Namepotassium 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.[K+]
InChIInChI=1S/C16H5F19O4S.K/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
InChIKeyOZFCPMHMGOWWNS-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 ≤ 500692.33
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 potassium 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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Related Compounds

2-[methyl-[4-[(E)-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]oxyphenyl]sulfonylamino]ethyl dihydrogen phosphate
CID 3034923
4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
CID 3020605
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate
CID 90473768
4-[(Z)-2-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-1,3,4,4,5,5,5-heptafluoro-3-(trifluoromethyl)pent-1-enoxy]benzenesulfonic acid
CID 20836300
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy]benzenesulfonate
CID 101328611
4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-3-hydroxybenzenesulfonate
CID 163408219
sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate
CID 101328615
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
4-(difluoromethoxy)benzenesulfonate
CID 150290603
2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate
CID 170545466

Frequently Asked Questions

What is the IUPAC name of potassium 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 potassium 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 164512281) is potassium 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 potassium 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 potassium 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.[K+].
What is the InChIKey of potassium 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 OZFCPMHMGOWWNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H5F19O4S.K/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 potassium 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?
potassium 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 692.33 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 potassium 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 164512281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).