sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate

C5F11NaO2S — CID 138396477

IUPACsodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C5HF11O2S.Na/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)19(17)18;/h(H,17,18);/q;+1/p-1
InChIKeyDKNVYECRJAQZEJ-UHFFFAOYSA-M
MW356.09 g/mol
LogP-0.07
Rot. Bonds4

About sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate

sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate (PubChem CID 138396477) has the molecular formula C5F11NaO2S and a molecular weight of 356.09 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate
PubChem CID138396477
Molecular FormulaC5F11NaO2S
Molecular Weight356.09 g/mol
Exact Mass355.93
IUPAC Namesodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C5HF11O2S.Na/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)19(17)18;/h(H,17,18);/q;+1/p-1
InChIKeyDKNVYECRJAQZEJ-UHFFFAOYSA-M
XLogP-0.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate (CID 138396477) is sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate is O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate?
The InChIKey is DKNVYECRJAQZEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5HF11O2S.Na/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)19(17)18;/h(H,17,18);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate?
sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate has a molecular weight of 356.09 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfinate is sourced from PubChem (CID 138396477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).