1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid

C4H3F6NO4S2 — CID 89288958

IUPAC1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
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)
InChIKeySHEIMTHKCSKBLR-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.06
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid

1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid (PubChem CID 89288958) has the molecular formula C4H3F6NO4S2 and a molecular weight of 307.19 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
PubChem CID89288958
Molecular FormulaC4H3F6NO4S2
Molecular Weight307.19 g/mol
Exact Mass306.94
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
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)
InChIKeySHEIMTHKCSKBLR-UHFFFAOYSA-N
XLogP1.06
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
CID 123339020
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
1,1,2,2,3-pentafluoro-3-sulfamoylpent-4-ene-1-sulfinic acid
CID 155480913
CID 170845218
CID 170845218
1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
CID 162554930
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylazanidylsulfonyl)propane-1-sulfinate
CID 123959260
CID 131886742
CID 131886742
lithium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfinate
CID 174871743
platinum;trifluoromethanesulfonic acid
CID 87655055
1,1,2,2,3,3-hexafluoropropane-1,3-disulfonyl chloride
CID 10926127

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid (CID 89288958) is 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid 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-sulfinic acid?
The InChIKey is SHEIMTHKCSKBLR-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid?
1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid has a molecular weight of 307.19 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid is sourced from PubChem (CID 89288958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).