sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate

C4H9F3O4S2 — CID 160759853

IUPACsulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CCO.[SH3+]
InChIInChI=1S/C4H7F3O4S.H2S/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);1H2
InChIKeyRXXMIODYKYGMIQ-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.96
Rot. Bonds4

About sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate

sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate (PubChem CID 160759853) has the molecular formula C4H9F3O4S2 and a molecular weight of 242.24 g/mol. Its IUPAC name is sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namesulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
PubChem CID160759853
Molecular FormulaC4H9F3O4S2
Molecular Weight242.24 g/mol
Exact Mass241.99
IUPAC Namesulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CCO.[SH3+]
InChIInChI=1S/C4H7F3O4S.H2S/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);1H2
InChIKeyRXXMIODYKYGMIQ-UHFFFAOYSA-N
XLogP-0.96
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 1,1,2-trifluorohexane-1-sulfonate
CID 122481658
1,1,2-trifluoro-4-methoxybutane-1-sulfonate
CID 58100672
potassium 1,1,2-trifluoroheptane-1-sulfonate
CID 122481633
lithium 1,1,2,12,12,12-hexafluorododecane-1-sulfonate
CID 141492430
sodium 1,1,2-trifluorododecane-1-sulfonate
CID 122480987
potassium 1,1,2,9,9,9-hexafluorononane-1-sulfonate
CID 141492670
lithium 1,1,2,2-tetrafluoroethanesulfonate
CID 87303573
dilithium;hydride;trifluoromethanesulfonate
CID 173362891
3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422467
1,1,2,3,3-pentafluoropropane-1-sulfonate
CID 58298540
4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
CID 164728418
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 58036986

Frequently Asked Questions

What is the IUPAC name of sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate (CID 160759853) is sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)CCO.[SH3+].
What is the InChIKey of sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is RXXMIODYKYGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O4S.H2S/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);1H2.
What are the key properties of sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 242.24 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 160759853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).