4,4-difluorobutane-1-sulfinate

C4H7F2O2S- — CID 57199635

IUPAC4,4-difluorobutane-1-sulfinate
SMILESO=S([O-])CCCC(F)F
InChIInChI=1S/C4H8F2O2S/c5-4(6)2-1-3-9(7)8/h4H,1-3H2,(H,7,8)/p-1
InChIKeyIKJFMLHZFPDKMG-UHFFFAOYSA-M
MW157.16 g/mol
LogP0.91
Rot. Bonds4

About 4,4-difluorobutane-1-sulfinate

4,4-difluorobutane-1-sulfinate (PubChem CID 57199635) has the molecular formula C4H7F2O2S- and a molecular weight of 157.16 g/mol. Its IUPAC name is 4,4-difluorobutane-1-sulfinate.

Molecular Properties

Compound Name4,4-difluorobutane-1-sulfinate
PubChem CID57199635
Molecular FormulaC4H7F2O2S-
Molecular Weight157.16 g/mol
Exact Mass157.01
IUPAC Name4,4-difluorobutane-1-sulfinate
SMILESO=S([O-])CCCC(F)F
InChIInChI=1S/C4H8F2O2S/c5-4(6)2-1-3-9(7)8/h4H,1-3H2,(H,7,8)/p-1
InChIKeyIKJFMLHZFPDKMG-UHFFFAOYSA-M
XLogP0.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.16
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutane-1-sulfinate?
The IUPAC name of 4,4-difluorobutane-1-sulfinate (CID 57199635) is 4,4-difluorobutane-1-sulfinate.
What is the SMILES notation for 4,4-difluorobutane-1-sulfinate?
The canonical SMILES for 4,4-difluorobutane-1-sulfinate is O=S([O-])CCCC(F)F.
What is the InChIKey of 4,4-difluorobutane-1-sulfinate?
The InChIKey is IKJFMLHZFPDKMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8F2O2S/c5-4(6)2-1-3-9(7)8/h4H,1-3H2,(H,7,8)/p-1.
What are the key properties of 4,4-difluorobutane-1-sulfinate?
4,4-difluorobutane-1-sulfinate has a molecular weight of 157.16 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutane-1-sulfinate is sourced from PubChem (CID 57199635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).