2,2-difluoro-4-hydroxybutane-1-sulfonate

C4H7F2O4S- — CID 58491380

IUPAC2,2-difluoro-4-hydroxybutane-1-sulfonate
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)/p-1
InChIKeyGBUDYCIIHQLNLW-UHFFFAOYSA-M
MW189.16 g/mol
LogP-0.45
Rot. Bonds4

About 2,2-difluoro-4-hydroxybutane-1-sulfonate

2,2-difluoro-4-hydroxybutane-1-sulfonate (PubChem CID 58491380) has the molecular formula C4H7F2O4S- and a molecular weight of 189.16 g/mol. Its IUPAC name is 2,2-difluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name2,2-difluoro-4-hydroxybutane-1-sulfonate
PubChem CID58491380
Molecular FormulaC4H7F2O4S-
Molecular Weight189.16 g/mol
Exact Mass189.00
IUPAC Name2,2-difluoro-4-hydroxybutane-1-sulfonate
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)/p-1
InChIKeyGBUDYCIIHQLNLW-UHFFFAOYSA-M
XLogP-0.45
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 5-0.45
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 2,2-difluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of 2,2-difluoro-4-hydroxybutane-1-sulfonate (CID 58491380) is 2,2-difluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for 2,2-difluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for 2,2-difluoro-4-hydroxybutane-1-sulfonate is O=S(=O)([O-])CC(F)(F)CCO.
What is the InChIKey of 2,2-difluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is GBUDYCIIHQLNLW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,2-difluoro-4-hydroxybutane-1-sulfonate?
2,2-difluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 189.16 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 58491380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).