2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid

C4H7AlF2O5S — CID 162546913

IUPAC2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
SMILESCC(=O)OC([AlH2])C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H5F2O5S.Al.2H/c1-3(7)11-2-4(5,6)12(8,9)10;;;/h2H,1H3,(H,8,9,10);;;
InChIKeyPFXXWVZQYGXFIA-UHFFFAOYSA-N
MW232.14 g/mol
LogP-1.01
Rot. Bonds3

About 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid

2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid (PubChem CID 162546913) has the molecular formula C4H7AlF2O5S and a molecular weight of 232.14 g/mol. Its IUPAC name is 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
PubChem CID162546913
Molecular FormulaC4H7AlF2O5S
Molecular Weight232.14 g/mol
Exact Mass231.98
IUPAC Name2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
SMILESCC(=O)OC([AlH2])C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H5F2O5S.Al.2H/c1-3(7)11-2-4(5,6)12(8,9)10;;;/h2H,1H3,(H,8,9,10);;;
InChIKeyPFXXWVZQYGXFIA-UHFFFAOYSA-N
XLogP-1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-1.01
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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Related Compounds

2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid
CID 147610707
3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
CID 177115328
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
CID 89000433
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
CID 129070703
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
2-chloro-1,1-difluoropropane-1-sulfonic acid
CID 150355629
N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 171927796
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
CID 89106008

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid (CID 162546913) is 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid is CC(=O)OC([AlH2])C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid?
The InChIKey is PFXXWVZQYGXFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2O5S.Al.2H/c1-3(7)11-2-4(5,6)12(8,9)10;;;/h2H,1H3,(H,8,9,10);;;.
What are the key properties of 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid?
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid has a molecular weight of 232.14 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 162546913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).