[4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H14F20O5S — CID 54051921

IUPAC[4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOCCOC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F20O5S/c1-2-3-4-39-5-6-40-13(28,12(26,27)15(32,33)34)9(20,21)8(18,19)7(17)41-42(37,38)16(35,36)11(24,25)10(22,23)14(29,30)31/h7H,2-6H2,1H3
InChIKeyLTMNGFJPOHGNFC-UHFFFAOYSA-N
MW698.31 g/mol
LogP7.02
Rot. Bonds16

About [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 54051921) has the molecular formula C16H14F20O5S and a molecular weight of 698.31 g/mol. Its IUPAC name is [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID54051921
Molecular FormulaC16H14F20O5S
Molecular Weight698.31 g/mol
Exact Mass698.02
IUPAC Name[4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOCCOC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F20O5S/c1-2-3-4-39-5-6-40-13(28,12(26,27)15(32,33)34)9(20,21)8(18,19)7(17)41-42(37,38)16(35,36)11(24,25)10(22,23)14(29,30)31/h7H,2-6H2,1H3
InChIKeyLTMNGFJPOHGNFC-UHFFFAOYSA-N
XLogP7.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.31
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 54051921) is [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCOCCOC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LTMNGFJPOHGNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F20O5S/c1-2-3-4-39-5-6-40-13(28,12(26,27)15(32,33)34)9(20,21)8(18,19)7(17)41-42(37,38)16(35,36)11(24,25)10(22,23)14(29,30)31/h7H,2-6H2,1H3.
What are the key properties of [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 698.31 g/mol, XLogP of 7.02, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butoxyethoxy)-1,2,2,3,3,4,5,5,6,6,6-undecafluorohexyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 54051921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).