sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate

C15H4F17NaO4S — CID 101328615

IUPACsodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C15H5F17O4S.Na/c16-7(9(18,19)11(22,23)12(24,25)13(26,27)14(28,29)30)8(17)10(20,21)15(31,32)36-5-1-3-6(4-2-5)37(33,34)35;/h1-4H,(H,33,34,35);/q;+1/p-1/b8-7+;
InChIKeyTYGCUICBMFGHAJ-USRGLUTNSA-M
MW626.22 g/mol
LogP3.46
Rot. Bonds9

About sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate

sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate (PubChem CID 101328615) has the molecular formula C15H4F17NaO4S and a molecular weight of 626.22 g/mol. Its IUPAC name is sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate
PubChem CID101328615
Molecular FormulaC15H4F17NaO4S
Molecular Weight626.22 g/mol
Exact Mass625.95
IUPAC Namesodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OC(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C15H5F17O4S.Na/c16-7(9(18,19)11(22,23)12(24,25)13(26,27)14(28,29)30)8(17)10(20,21)15(31,32)36-5-1-3-6(4-2-5)37(33,34)35;/h1-4H,(H,33,34,35);/q;+1/p-1/b8-7+;
InChIKeyTYGCUICBMFGHAJ-USRGLUTNSA-M
XLogP3.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Related Compounds

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
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate
CID 90473768
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
sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
CID 175006456
sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-en-1-olate
CID 175105765
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
sodium;benzenesulfonic acid;1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-en-1-olate
CID 157297818
3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide
CID 138394923
(E)-1,1,2,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-2-ene-1-sulfonic acid
CID 162420438
CID 162322327
CID 162322327
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
sodium;sulfuric acid;1,1,2,2-tetrafluoroethoxybenzene;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonate;4-(1,1,2,2-tetrafluoroethoxy)benzenesulfonic acid
CID 159622100

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate?
The IUPAC name of 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) is sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate.
What is the SMILES notation for sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate?
The canonical SMILES for sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate is O=S(=O)([O-])c1ccc(OC(F)(F)C(F)(F)/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate?
The InChIKey is TYGCUICBMFGHAJ-USRGLUTNSA-M. The full InChI is InChI=1S/C15H5F17O4S.Na/c16-7(9(18,19)11(22,23)12(24,25)13(26,27)14(28,29)30)8(17)10(20,21)15(31,32)36-5-1-3-6(4-2-5)37(33,34)35;/h1-4H,(H,33,34,35);/q;+1/p-1/b8-7+;.
What are the key properties of sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate?
sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate has a molecular weight of 626.22 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate is sourced from PubChem (CID 101328615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).