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

C4H6F3LiO4S — CID 23713552

IUPAClithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CCO.[Li+]
InChIInChI=1S/C4H7F3O4S.Li/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);/q;+1/p-1
InChIKeyIDKMFIUXBJJPNP-UHFFFAOYSA-M
MW214.09 g/mol
LogP-3.15
Rot. Bonds4

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

lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate (PubChem CID 23713552) has the molecular formula C4H6F3LiO4S and a molecular weight of 214.09 g/mol. Its IUPAC name is lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
PubChem CID23713552
Molecular FormulaC4H6F3LiO4S
Molecular Weight214.09 g/mol
Exact Mass214.01
IUPAC Namelithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CCO.[Li+]
InChIInChI=1S/C4H7F3O4S.Li/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);/q;+1/p-1
InChIKeyIDKMFIUXBJJPNP-UHFFFAOYSA-M
XLogP-3.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 5-3.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate (CID 23713552) is lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)CCO.[Li+].
What is the InChIKey of lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is IDKMFIUXBJJPNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O4S.Li/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 214.09 g/mol, XLogP of -3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 23713552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).