2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H3F15O3S — CID 86638305

IUPAC2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F15O3S/c9-2(4(12,13)14)3(10,11)1-26-27(24,25)8(22,23)6(17,18)5(15,16)7(19,20)21/h2H,1H2
InChIKeyDUNFVEYOBISODU-UHFFFAOYSA-N
MW464.15 g/mol
LogP4.29
Rot. Bonds7

About 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 86638305) has the molecular formula C8H3F15O3S and a molecular weight of 464.15 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID86638305
Molecular FormulaC8H3F15O3S
Molecular Weight464.15 g/mol
Exact Mass463.96
IUPAC Name2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F15O3S/c9-2(4(12,13)14)3(10,11)1-26-27(24,25)8(22,23)6(17,18)5(15,16)7(19,20)21/h2H,1H2
InChIKeyDUNFVEYOBISODU-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.15
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 86638305) is 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCC(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DUNFVEYOBISODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F15O3S/c9-2(4(12,13)14)3(10,11)1-26-27(24,25)8(22,23)6(17,18)5(15,16)7(19,20)21/h2H,1H2.
What are the key properties of 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 464.15 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 86638305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).