sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide

C9F18NNaO3S — CID 171725718

IUPACsodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide
SMILESO=C([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C9HF18NO3S.Na/c10-2(11,3(12,13)4(14,15)7(20,21)22)1(29)28-32(30,31)9(26,27)6(18,19)5(16,17)8(23,24)25;/h(H,28,29);/q;+1/p-1
InChIKeyIRXXIBXVJMXWST-UHFFFAOYSA-M
MW567.12 g/mol
LogP2.11
Rot. Bonds7

About sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide

sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide (PubChem CID 171725718) has the molecular formula C9F18NNaO3S and a molecular weight of 567.12 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide
PubChem CID171725718
Molecular FormulaC9F18NNaO3S
Molecular Weight567.12 g/mol
Exact Mass566.92
IUPAC Namesodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide
SMILESO=C([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C9HF18NO3S.Na/c10-2(11,3(12,13)4(14,15)7(20,21)22)1(29)28-32(30,31)9(26,27)6(18,19)5(16,17)8(23,24)25;/h(H,28,29);/q;+1/p-1
InChIKeyIRXXIBXVJMXWST-UHFFFAOYSA-M
XLogP2.11
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide (CID 171725718) is sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide is O=C([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide?
The InChIKey is IRXXIBXVJMXWST-UHFFFAOYSA-M. The full InChI is InChI=1S/C9HF18NO3S.Na/c10-2(11,3(12,13)4(14,15)7(20,21)22)1(29)28-32(30,31)9(26,27)6(18,19)5(16,17)8(23,24)25;/h(H,28,29);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide?
sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide has a molecular weight of 567.12 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)azanide is sourced from PubChem (CID 171725718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).