sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate

C22H29F12NaO7S — CID 158902162

IUPACsodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCC(F)(F)CC(F)(F)CC(F)(F)CCOC(=O)CC(C(=O)OCCCC(F)(F)CC(F)(F)CC(C)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H30F12O7S.Na/c1-3-18(25,26)11-22(33,34)13-20(29,30)6-8-40-15(35)9-14(42(37,38)39)16(36)41-7-4-5-19(27,28)12-21(31,32)10-17(2,23)24;/h14H,3-13H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyFGKSTIGVBJMLLN-UHFFFAOYSA-M
MW688.50 g/mol
LogP3.35
Rot. Bonds20

About sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate

sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 158902162) has the molecular formula C22H29F12NaO7S and a molecular weight of 688.50 g/mol. Its IUPAC name is sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID158902162
Molecular FormulaC22H29F12NaO7S
Molecular Weight688.50 g/mol
Exact Mass688.13
IUPAC Namesodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCC(F)(F)CC(F)(F)CC(F)(F)CCOC(=O)CC(C(=O)OCCCC(F)(F)CC(F)(F)CC(C)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H30F12O7S.Na/c1-3-18(25,26)11-22(33,34)13-20(29,30)6-8-40-15(35)9-14(42(37,38)39)16(36)41-7-4-5-19(27,28)12-21(31,32)10-17(2,23)24;/h14H,3-13H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyFGKSTIGVBJMLLN-UHFFFAOYSA-M
XLogP3.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
CID 132607077
1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
CID 20777483
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
3,3,5,5-tetrafluorohexyl 2-methyl-2-(propanoyloxymethyl)butanoate
CID 121403017
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
2,2,4,4,6,6,8,8-octafluorodecane
CID 126493051
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate (CID 158902162) is sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate is CCC(F)(F)CC(F)(F)CC(F)(F)CCOC(=O)CC(C(=O)OCCCC(F)(F)CC(F)(F)CC(C)(F)F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is FGKSTIGVBJMLLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30F12O7S.Na/c1-3-18(25,26)11-22(33,34)13-20(29,30)6-8-40-15(35)9-14(42(37,38)39)16(36)41-7-4-5-19(27,28)12-21(31,32)10-17(2,23)24;/h14H,3-13H2,1-2H3,(H,37,38,39);/q;+1/p-1.
What are the key properties of sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate?
sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 688.50 g/mol, XLogP of 3.35, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3,3,5,5,7,7-hexafluorononoxy)-1-(4,4,6,6,8,8-hexafluorononoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 158902162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).