2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid

C9H15AlF2O5S — CID 146922093

IUPAC2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OC([AlH2])C(F)(F)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C9H13F2O5S.Al.2H/c10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;;;/h6-7H,1-5H2,(H,13,14,15);;;
InChIKeyADJPMVJFOPWYQX-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.55
Rot. Bonds4

About 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid

2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 146922093) has the molecular formula C9H15AlF2O5S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID146922093
Molecular FormulaC9H15AlF2O5S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OC([AlH2])C(F)(F)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C9H13F2O5S.Al.2H/c10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;;;/h6-7H,1-5H2,(H,13,14,15);;;
InChIKeyADJPMVJFOPWYQX-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.55
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

3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
CID 162546913
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
sodium 3-(cyclohexanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 87644659
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 87208246
1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 88902024
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
4-(cyclopropanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonic acid
CID 177070547
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583

Frequently Asked Questions

What is the IUPAC name of 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid (CID 146922093) is 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid is O=C(OC([AlH2])C(F)(F)S(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is ADJPMVJFOPWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2O5S.Al.2H/c10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;;;/h6-7H,1-5H2,(H,13,14,15);;;.
What are the key properties of 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 300.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 146922093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).