2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid

C14H21AlF2O5S — CID 147610707

IUPAC2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid
SMILESCC1(C(=O)OC([AlH2])C(F)(F)S(=O)(=O)O)CC2CC3CC(C1)C3C2
InChIInChI=1S/C14H19F2O5S.Al.2H/c1-13(12(17)21-7-14(15,16)22(18,19)20)5-8-2-9-4-10(6-13)11(9)3-8;;;/h7-11H,2-6H2,1H3,(H,18,19,20);;;
InChIKeyGBYFKZSVQOETKO-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.43
Rot. Bonds4

About 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid

2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid (PubChem CID 147610707) has the molecular formula C14H21AlF2O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid
PubChem CID147610707
Molecular FormulaC14H21AlF2O5S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid
SMILESCC1(C(=O)OC([AlH2])C(F)(F)S(=O)(=O)O)CC2CC3CC(C1)C3C2
InChIInChI=1S/C14H19F2O5S.Al.2H/c1-13(12(17)21-7-14(15,16)22(18,19)20)5-8-2-9-4-10(6-13)11(9)3-8;;;/h7-11H,2-6H2,1H3,(H,18,19,20);;;
InChIKeyGBYFKZSVQOETKO-UHFFFAOYSA-N
XLogP1.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
CID 162546913
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
5,5-dimethyltricyclo[5.2.1.03,9]decane
CID 123402715
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-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
2-(1-adamantylcarbamoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070515
1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
CID 129105639
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
1,1,3,3,3-pentafluoro-2-(4-methyl-4-prop-1-enoxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid
CID 159002475

Frequently Asked Questions

What is the IUPAC name of 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid (CID 147610707) is 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid is CC1(C(=O)OC([AlH2])C(F)(F)S(=O)(=O)O)CC2CC3CC(C1)C3C2.
What is the InChIKey of 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid?
The InChIKey is GBYFKZSVQOETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2O5S.Al.2H/c1-13(12(17)21-7-14(15,16)22(18,19)20)5-8-2-9-4-10(6-13)11(9)3-8;;;/h7-11H,2-6H2,1H3,(H,18,19,20);;;.
What are the key properties of 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid?
2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid has a molecular weight of 366.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-alumanyl-1,1-difluoro-2-(5-methyltricyclo[5.2.1.03,9]decane-5-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 147610707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).