1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate

C4H2F6NO4S2- — CID 89288957

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate
SMILESC=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C4H3F6NO4S2/c1-11-17(14,15)4(9,10)2(5,6)3(7,8)16(12)13/h1H2,(H,12,13)/p-1
InChIKeySHEIMTHKCSKBLR-UHFFFAOYSA-M
MW306.19 g/mol
LogP0.72
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate

1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate (PubChem CID 89288957) has the molecular formula C4H2F6NO4S2- and a molecular weight of 306.19 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate
PubChem CID89288957
Molecular FormulaC4H2F6NO4S2-
Molecular Weight306.19 g/mol
Exact Mass305.93
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate
SMILESC=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-]
InChIInChI=1S/C4H3F6NO4S2/c1-11-17(14,15)4(9,10)2(5,6)3(7,8)16(12)13/h1H2,(H,12,13)/p-1
InChIKeySHEIMTHKCSKBLR-UHFFFAOYSA-M
XLogP0.72
TPSA86.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate (CID 89288957) is 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate is C=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate?
The InChIKey is SHEIMTHKCSKBLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3F6NO4S2/c1-11-17(14,15)4(9,10)2(5,6)3(7,8)16(12)13/h1H2,(H,12,13)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate?
1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate has a molecular weight of 306.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinate is sourced from PubChem (CID 89288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).