1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid

C4H6F4O4S — CID 175187985

IUPAC1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)C(F)C(O)F
InChIInChI=1S/C4H6F4O4S/c5-1(3(7)9)2(6)4(8)13(10,11)12/h1-4,9H,(H,10,11,12)
InChIKeyMLMVGHIAUVOMCM-UHFFFAOYSA-N
MW226.15 g/mol
LogP0.13
Rot. Bonds4

About 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid

1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid (PubChem CID 175187985) has the molecular formula C4H6F4O4S and a molecular weight of 226.15 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid
PubChem CID175187985
Molecular FormulaC4H6F4O4S
Molecular Weight226.15 g/mol
Exact Mass225.99
IUPAC Name1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)C(F)C(O)F
InChIInChI=1S/C4H6F4O4S/c5-1(3(7)9)2(6)4(8)13(10,11)12/h1-4,9H,(H,10,11,12)
InChIKeyMLMVGHIAUVOMCM-UHFFFAOYSA-N
XLogP0.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.13
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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Related Compounds

1-fluoro-2-hydroxypropane-1-sulfonic acid
CID 149010434
1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
CID 87182098
1-fluoro-2-methylpropane-1-sulfonic acid;hydrochloride
CID 174839844
copper;difluoromethanesulfonic acid
CID 174361368
fluoro(sulfanyl)methanesulfonic acid
CID 175256377
1,1-difluoroethane;sulfurochloridic acid
CID 161235804
1-bromo-2,2-difluoroethanesulfonic acid
CID 174255569
1,2-difluoroethanol;methanesulfonic acid
CID 175310742
1,2,8-trifluorooctane-1-sulfonic acid
CID 87485264
lithium 1,2,3,4,4-pentafluorobutane-1-sulfonate
CID 134206696
strontium;hydride;2-hydroxy-2-sulfoacetic acid
CID 174524960
1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
CID 175450587

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid?
The IUPAC name of 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid (CID 175187985) is 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid?
The canonical SMILES for 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid is O=S(=O)(O)C(F)C(F)C(F)C(O)F.
What is the InChIKey of 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid?
The InChIKey is MLMVGHIAUVOMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O4S/c5-1(3(7)9)2(6)4(8)13(10,11)12/h1-4,9H,(H,10,11,12).
What are the key properties of 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid?
1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid has a molecular weight of 226.15 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-4-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 175187985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).