sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate

C3F7NaO2S — CID 122700064

IUPACsodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C3HF7O2S.Na/c4-1(5,2(6,7)8)3(9,10)13(11)12;/h(H,11,12);/q;+1/p-1
InChIKeyUYMQVGBIUNJMJW-UHFFFAOYSA-M
MW256.07 g/mol
LogP-1.34
Rot. Bonds2

About sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate

sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate (PubChem CID 122700064) has the molecular formula C3F7NaO2S and a molecular weight of 256.07 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate
PubChem CID122700064
Molecular FormulaC3F7NaO2S
Molecular Weight256.07 g/mol
Exact Mass255.94
IUPAC Namesodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C3HF7O2S.Na/c4-1(5,2(6,7)8)3(9,10)13(11)12;/h(H,11,12);/q;+1/p-1
InChIKeyUYMQVGBIUNJMJW-UHFFFAOYSA-M
XLogP-1.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 5-1.34
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 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate?
The IUPAC name of sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate (CID 122700064) is sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate.
What is the SMILES notation for sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate?
The canonical SMILES for sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate is O=S([O-])C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate?
The InChIKey is UYMQVGBIUNJMJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HF7O2S.Na/c4-1(5,2(6,7)8)3(9,10)13(11)12;/h(H,11,12);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate?
sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate has a molecular weight of 256.07 g/mol, XLogP of -1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfinate is sourced from PubChem (CID 122700064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).