3,4,4-trifluorobutane-1-sulfinate

C4H6F3O2S- — CID 91094557

IUPAC3,4,4-trifluorobutane-1-sulfinate
SMILESO=S([O-])CCC(F)C(F)F
InChIInChI=1S/C4H7F3O2S/c5-3(4(6)7)1-2-10(8)9/h3-4H,1-2H2,(H,8,9)/p-1
InChIKeyHPUZXBGIFYHECU-UHFFFAOYSA-M
MW175.15 g/mol
LogP0.86
Rot. Bonds4

About 3,4,4-trifluorobutane-1-sulfinate

3,4,4-trifluorobutane-1-sulfinate (PubChem CID 91094557) has the molecular formula C4H6F3O2S- and a molecular weight of 175.15 g/mol. Its IUPAC name is 3,4,4-trifluorobutane-1-sulfinate.

Molecular Properties

Compound Name3,4,4-trifluorobutane-1-sulfinate
PubChem CID91094557
Molecular FormulaC4H6F3O2S-
Molecular Weight175.15 g/mol
Exact Mass175.00
IUPAC Name3,4,4-trifluorobutane-1-sulfinate
SMILESO=S([O-])CCC(F)C(F)F
InChIInChI=1S/C4H7F3O2S/c5-3(4(6)7)1-2-10(8)9/h3-4H,1-2H2,(H,8,9)/p-1
InChIKeyHPUZXBGIFYHECU-UHFFFAOYSA-M
XLogP0.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 50.86
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 3,4,4-trifluorobutane-1-sulfinate?
The IUPAC name of 3,4,4-trifluorobutane-1-sulfinate (CID 91094557) is 3,4,4-trifluorobutane-1-sulfinate.
What is the SMILES notation for 3,4,4-trifluorobutane-1-sulfinate?
The canonical SMILES for 3,4,4-trifluorobutane-1-sulfinate is O=S([O-])CCC(F)C(F)F.
What is the InChIKey of 3,4,4-trifluorobutane-1-sulfinate?
The InChIKey is HPUZXBGIFYHECU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O2S/c5-3(4(6)7)1-2-10(8)9/h3-4H,1-2H2,(H,8,9)/p-1.
What are the key properties of 3,4,4-trifluorobutane-1-sulfinate?
3,4,4-trifluorobutane-1-sulfinate has a molecular weight of 175.15 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobutane-1-sulfinate is sourced from PubChem (CID 91094557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).