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

C7H7F9O4S — CID 87586906

IUPACpropoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCOOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O4S/c1-2-3-19-20-21(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3
InChIKeyLBYFEJPCFYFKGM-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.10
Rot. Bonds7

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

propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87586906) has the molecular formula C7H7F9O4S and a molecular weight of 358.18 g/mol. Its IUPAC name is propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namepropoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87586906
Molecular FormulaC7H7F9O4S
Molecular Weight358.18 g/mol
Exact Mass357.99
IUPAC Namepropoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCOOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O4S/c1-2-3-19-20-21(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3
InChIKeyLBYFEJPCFYFKGM-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87586906) is propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCOOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LBYFEJPCFYFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O4S/c1-2-3-19-20-21(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3.
What are the key properties of propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 358.18 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propoxy 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).