3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate

C9H12F5O2S- — CID 89197566

IUPAC3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate
SMILESCC(C)(C(F)=C(F)F)C(F)(F)C(C)(C)S(=O)[O-]
InChIInChI=1S/C9H13F5O2S/c1-7(2,5(10)6(11)12)9(13,14)8(3,4)17(15)16/h1-4H3,(H,15,16)/p-1
InChIKeyZBUKHYMNNYJVRE-UHFFFAOYSA-M
MW279.25 g/mol
LogP3.38
Rot. Bonds4

About 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate

3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate (PubChem CID 89197566) has the molecular formula C9H12F5O2S- and a molecular weight of 279.25 g/mol. Its IUPAC name is 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate.

Molecular Properties

Compound Name3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate
PubChem CID89197566
Molecular FormulaC9H12F5O2S-
Molecular Weight279.25 g/mol
Exact Mass279.05
IUPAC Name3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate
SMILESCC(C)(C(F)=C(F)F)C(F)(F)C(C)(C)S(=O)[O-]
InChIInChI=1S/C9H13F5O2S/c1-7(2,5(10)6(11)12)9(13,14)8(3,4)17(15)16/h1-4H3,(H,15,16)/p-1
InChIKeyZBUKHYMNNYJVRE-UHFFFAOYSA-M
XLogP3.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,3,3-pentafluoroprop-2-ene-1-sulfinate
CID 174654581
sodium 1,1-difluoroethanesulfinate
CID 117065045
ethane;trifluoromethanesulfinate
CID 89437311
sulfuric acid;trifluoromethanesulfinate
CID 175095514
CID 174637308
CID 174637308
CID 174756549
CID 174756549
tris(trifluoromethanesulfinate);ytterbium(3+)
CID 134992343
1,1,2,3,3,4,4,5,5,6,6-undecafluorohept-1-ene
CID 87084377
1,1,2,3,4,4,4-heptafluoro-3-methylbut-1-ene
CID 18629941
lithium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfinate
CID 174871743
1,1-diaminoethanesulfinate
CID 90404877
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942

Frequently Asked Questions

What is the IUPAC name of 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate?
The IUPAC name of 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate (CID 89197566) is 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate.
What is the SMILES notation for 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate?
The canonical SMILES for 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate is CC(C)(C(F)=C(F)F)C(F)(F)C(C)(C)S(=O)[O-].
What is the InChIKey of 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate?
The InChIKey is ZBUKHYMNNYJVRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F5O2S/c1-7(2,5(10)6(11)12)9(13,14)8(3,4)17(15)16/h1-4H3,(H,15,16)/p-1.
What are the key properties of 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate?
3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate has a molecular weight of 279.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate is sourced from PubChem (CID 89197566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).