sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride

C12H29F4NaO7S — CID 157153631

IUPACsodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride
SMILESC.C.C.C.F.F.O=C(CC(SOO[O-])C(=O)OCCF)OCCF.[Na+]
InChIInChI=1S/C8H12F2O7S.4CH4.2FH.Na/c9-1-3-14-7(11)5-6(18-17-16-13)8(12)15-4-2-10;;;;;;;/h6,13H,1-5H2;4*1H4;2*1H;/q;;;;;;;+1/p-1
InChIKeyALNYJHJQTJJKCD-UHFFFAOYSA-M
MW416.41 g/mol
LogP-0.50
Rot. Bonds10

About sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride

sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride (PubChem CID 157153631) has the molecular formula C12H29F4NaO7S and a molecular weight of 416.41 g/mol. Its IUPAC name is sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride.

Molecular Properties

Compound Namesodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride
PubChem CID157153631
Molecular FormulaC12H29F4NaO7S
Molecular Weight416.41 g/mol
Exact Mass416.15
IUPAC Namesodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride
SMILESC.C.C.C.F.F.O=C(CC(SOO[O-])C(=O)OCCF)OCCF.[Na+]
InChIInChI=1S/C8H12F2O7S.4CH4.2FH.Na/c9-1-3-14-7(11)5-6(18-17-16-13)8(12)15-4-2-10;;;;;;;/h6,13H,1-5H2;4*1H4;2*1H;/q;;;;;;;+1/p-1
InChIKeyALNYJHJQTJJKCD-UHFFFAOYSA-M
XLogP-0.50
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride?
The IUPAC name of sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride (CID 157153631) is sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride.
What is the SMILES notation for sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride?
The canonical SMILES for sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride is C.C.C.C.F.F.O=C(CC(SOO[O-])C(=O)OCCF)OCCF.[Na+].
What is the InChIKey of sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride?
The InChIKey is ALNYJHJQTJJKCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F2O7S.4CH4.2FH.Na/c9-1-3-14-7(11)5-6(18-17-16-13)8(12)15-4-2-10;;;;;;;/h6,13H,1-5H2;4*1H4;2*1H;/q;;;;;;;+1/p-1.
What are the key properties of sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride?
sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride has a molecular weight of 416.41 g/mol, XLogP of -0.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride is sourced from PubChem (CID 157153631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).