1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid

C4H6F4O4S — CID 151990025

IUPAC1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid
SMILESCC(O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H6F4O4S/c1-2(9)3(5,6)4(7,8)13(10,11)12/h2,9H,1H3,(H,10,11,12)
InChIKeyUELVZDNYJHVTHP-UHFFFAOYSA-N
MW226.15 g/mol
LogP0.48
Rot. Bonds3

About 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid

1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid (PubChem CID 151990025) has the molecular formula C4H6F4O4S and a molecular weight of 226.15 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid
PubChem CID151990025
Molecular FormulaC4H6F4O4S
Molecular Weight226.15 g/mol
Exact Mass225.99
IUPAC Name1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid
SMILESCC(O)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H6F4O4S/c1-2(9)3(5,6)4(7,8)13(10,11)12/h2,9H,1H3,(H,10,11,12)
InChIKeyUELVZDNYJHVTHP-UHFFFAOYSA-N
XLogP0.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 87127947
1,1,2,2,3,3,4-heptafluoropentane-1-sulfonic acid
CID 122480790
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984
3,3,4,4,5,5,6,6-octafluorooctane-2,7-diol
CID 146550154
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
3,3,4,4-tetrafluoropentan-2-ol
CID 162564921
1,1,2,2,3,4,5,6,6,6-decafluorohex-4-ene-1-sulfonic acid
CID 165364116
methanethiol;trifluoromethanesulfonic acid
CID 171923949
iodomethane;trifluoromethanesulfonic acid
CID 87959782
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
CID 173464040
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid (CID 151990025) is 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid is CC(O)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid?
The InChIKey is UELVZDNYJHVTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O4S/c1-2(9)3(5,6)4(7,8)13(10,11)12/h2,9H,1H3,(H,10,11,12).
What are the key properties of 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid?
1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid has a molecular weight of 226.15 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-3-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 151990025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).