1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid

C3H2F6O2S2 — CID 162554930

IUPAC1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C3H2F6O2S2/c4-1(5,2(6,7)12)3(8,9)13(10)11/h12H,(H,10,11)
InChIKeyGWHCRUWLUSAEOE-UHFFFAOYSA-N
MW248.17 g/mol
LogP1.96
Rot. Bonds3

About 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid

1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid (PubChem CID 162554930) has the molecular formula C3H2F6O2S2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
PubChem CID162554930
Molecular FormulaC3H2F6O2S2
Molecular Weight248.17 g/mol
Exact Mass247.94
IUPAC Name1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid
SMILESO=S(O)C(F)(F)C(F)(F)C(F)(F)S
InChIInChI=1S/C3H2F6O2S2/c4-1(5,2(6,7)12)3(8,9)13(10)11/h12H,(H,10,11)
InChIKeyGWHCRUWLUSAEOE-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
CID 170845218
CID 170845218
1,1,2,2,3-pentafluoro-3-methylbutane-1-sulfinic acid
CID 87602942
CID 131886742
CID 131886742
1,1,2,2,3,3-hexafluoro-3-(methylideneamino)sulfonylpropane-1-sulfinic acid
CID 89288958
1,1,2,2,3-pentafluoro-3-sulfamoylpent-4-ene-1-sulfinic acid
CID 155480913
1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfinic acid
CID 123339020
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
CID 166882534
lithium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfinate
CID 174871743
1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfinic acid
CID 58037034

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid (CID 162554930) is 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid is O=S(O)C(F)(F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid?
The InChIKey is GWHCRUWLUSAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O2S2/c4-1(5,2(6,7)12)3(8,9)13(10)11/h12H,(H,10,11).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid?
1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid has a molecular weight of 248.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-sulfanylpropane-1-sulfinic acid is sourced from PubChem (CID 162554930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).