1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid

C4H7F3O4S — CID 14832362

IUPAC1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)CCO
InChIInChI=1S/C4H7F3O4S/c5-3(1-2-8)4(6,7)12(9,10)11/h3,8H,1-2H2,(H,9,10,11)
InChIKeyMMDMAUHADOFKQK-UHFFFAOYSA-N
MW208.16 g/mol
LogP0.19
Rot. Bonds4

About 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid

1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid (PubChem CID 14832362) has the molecular formula C4H7F3O4S and a molecular weight of 208.16 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid
PubChem CID14832362
Molecular FormulaC4H7F3O4S
Molecular Weight208.16 g/mol
Exact Mass208.00
IUPAC Name1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)CCO
InChIInChI=1S/C4H7F3O4S/c5-3(1-2-8)4(6,7)12(9,10)11/h3,8H,1-2H2,(H,9,10,11)
InChIKeyMMDMAUHADOFKQK-UHFFFAOYSA-N
XLogP0.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid (CID 14832362) is 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)CCO.
What is the InChIKey of 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid?
The InChIKey is MMDMAUHADOFKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O4S/c5-3(1-2-8)4(6,7)12(9,10)11/h3,8H,1-2H2,(H,9,10,11).
What are the key properties of 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid?
1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid has a molecular weight of 208.16 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 14832362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).