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

C4H6F3NaO4S — CID 86673629

IUPACsodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CCO.[Na+]
InChIInChI=1S/C4H7F3O4S.Na/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);/q;+1/p-1
InChIKeyFDERTMZIESPUHC-UHFFFAOYSA-M
MW230.14 g/mol
LogP-3.15
Rot. Bonds4

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

sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate (PubChem CID 86673629) has the molecular formula C4H6F3NaO4S and a molecular weight of 230.14 g/mol. Its IUPAC name is sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
PubChem CID86673629
Molecular FormulaC4H6F3NaO4S
Molecular Weight230.14 g/mol
Exact Mass229.98
IUPAC Namesodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CCO.[Na+]
InChIInChI=1S/C4H7F3O4S.Na/c5-3(1-2-8)4(6,7)12(9,10)11;/h3,8H,1-2H2,(H,9,10,11);/q;+1/p-1
InChIKeyFDERTMZIESPUHC-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 ≤ 500230.14
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 sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate (CID 86673629) is sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)CCO.[Na+].
What is the InChIKey of sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is FDERTMZIESPUHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O4S.Na/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 sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate?
sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 230.14 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 sodium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 86673629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).