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

C5H3F9O4S — CID 166460691

IUPACmethoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O4S/c1-17-18-19(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
InChIKeyXLMLCNJDUVZWEU-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.32
Rot. Bonds5

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

methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 166460691) has the molecular formula C5H3F9O4S and a molecular weight of 330.12 g/mol. Its IUPAC name is methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namemethoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID166460691
Molecular FormulaC5H3F9O4S
Molecular Weight330.12 g/mol
Exact Mass329.96
IUPAC Namemethoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F9O4S/c1-17-18-19(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
InChIKeyXLMLCNJDUVZWEU-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 166460691) is methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XLMLCNJDUVZWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9O4S/c1-17-18-19(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3.
What are the key properties of methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 330.12 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 166460691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).