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

C4H8F2O4S — CID 58491381

IUPAC2,2-difluoro-4-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CCO
InChIInChI=1S/C4H8F2O4S/c5-4(6,1-2-7)3-11(8,9)10/h7H,1-3H2,(H,8,9,10)
InChIKeyGBUDYCIIHQLNLW-UHFFFAOYSA-N
MW190.17 g/mol
LogP-0.11
Rot. Bonds4

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

2,2-difluoro-4-hydroxybutane-1-sulfonic acid (PubChem CID 58491381) has the molecular formula C4H8F2O4S and a molecular weight of 190.17 g/mol. Its IUPAC name is 2,2-difluoro-4-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-4-hydroxybutane-1-sulfonic acid
PubChem CID58491381
Molecular FormulaC4H8F2O4S
Molecular Weight190.17 g/mol
Exact Mass190.01
IUPAC Name2,2-difluoro-4-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CCO
InChIInChI=1S/C4H8F2O4S/c5-4(6,1-2-7)3-11(8,9)10/h7H,1-3H2,(H,8,9,10)
InChIKeyGBUDYCIIHQLNLW-UHFFFAOYSA-N
XLogP-0.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-0.11
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 2,2-difluoro-4-hydroxybutane-1-sulfonic acid?
The IUPAC name of 2,2-difluoro-4-hydroxybutane-1-sulfonic acid (CID 58491381) is 2,2-difluoro-4-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for 2,2-difluoro-4-hydroxybutane-1-sulfonic acid?
The canonical SMILES for 2,2-difluoro-4-hydroxybutane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CCO.
What is the InChIKey of 2,2-difluoro-4-hydroxybutane-1-sulfonic acid?
The InChIKey is GBUDYCIIHQLNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O4S/c5-4(6,1-2-7)3-11(8,9)10/h7H,1-3H2,(H,8,9,10).
What are the key properties of 2,2-difluoro-4-hydroxybutane-1-sulfonic acid?
2,2-difluoro-4-hydroxybutane-1-sulfonic acid has a molecular weight of 190.17 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 58491381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).