1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

C4F9O2S- — CID 3753314

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)/p-1
InChIKeyTWIYDBQRYCWOAU-UHFFFAOYSA-M
MW283.09 g/mol
LogP2.29
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (PubChem CID 3753314) has the molecular formula C4F9O2S- and a molecular weight of 283.09 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
PubChem CID3753314
Molecular FormulaC4F9O2S-
Molecular Weight283.09 g/mol
Exact Mass282.95
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)/p-1
InChIKeyTWIYDBQRYCWOAU-UHFFFAOYSA-M
XLogP2.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 52.29
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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (CID 3753314) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The InChIKey is TWIYDBQRYCWOAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15/h(H,14,15)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate has a molecular weight of 283.09 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is sourced from PubChem (CID 3753314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).