3,3,4,4,4-pentafluorobutane-2-sulfinate

C4H4F5O2S- — CID 57112170

IUPAC3,3,4,4,4-pentafluorobutane-2-sulfinate
SMILESCC(S(=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O2S/c1-2(12(10)11)3(5,6)4(7,8)9/h2H,1H3,(H,10,11)/p-1
InChIKeyYBHZOQPJCATWCM-UHFFFAOYSA-M
MW211.13 g/mol
LogP1.45
Rot. Bonds2

About 3,3,4,4,4-pentafluorobutane-2-sulfinate

3,3,4,4,4-pentafluorobutane-2-sulfinate (PubChem CID 57112170) has the molecular formula C4H4F5O2S- and a molecular weight of 211.13 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutane-2-sulfinate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutane-2-sulfinate
PubChem CID57112170
Molecular FormulaC4H4F5O2S-
Molecular Weight211.13 g/mol
Exact Mass210.99
IUPAC Name3,3,4,4,4-pentafluorobutane-2-sulfinate
SMILESCC(S(=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O2S/c1-2(12(10)11)3(5,6)4(7,8)9/h2H,1H3,(H,10,11)/p-1
InChIKeyYBHZOQPJCATWCM-UHFFFAOYSA-M
XLogP1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 51.45
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 3,3,4,4,4-pentafluorobutane-2-sulfinate?
The IUPAC name of 3,3,4,4,4-pentafluorobutane-2-sulfinate (CID 57112170) is 3,3,4,4,4-pentafluorobutane-2-sulfinate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutane-2-sulfinate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutane-2-sulfinate is CC(S(=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutane-2-sulfinate?
The InChIKey is YBHZOQPJCATWCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5F5O2S/c1-2(12(10)11)3(5,6)4(7,8)9/h2H,1H3,(H,10,11)/p-1.
What are the key properties of 3,3,4,4,4-pentafluorobutane-2-sulfinate?
3,3,4,4,4-pentafluorobutane-2-sulfinate has a molecular weight of 211.13 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutane-2-sulfinate is sourced from PubChem (CID 57112170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).