2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid

C15H22F2O3S — CID 88917244

IUPAC2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12CC3CC(C1)CC(C1CC1)(C3)C2
InChIInChI=1S/C15H22F2O3S/c16-15(17,21(18,19)20)9-13-4-10-3-11(5-13)7-14(6-10,8-13)12-1-2-12/h10-12H,1-9H2,(H,18,19,20)
InChIKeyHQJCLKFZHQHSFD-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.85
Rot. Bonds4

About 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid

2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid (PubChem CID 88917244) has the molecular formula C15H22F2O3S and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
PubChem CID88917244
Molecular FormulaC15H22F2O3S
Molecular Weight320.40 g/mol
Exact Mass320.13
IUPAC Name2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12CC3CC(C1)CC(C1CC1)(C3)C2
InChIInChI=1S/C15H22F2O3S/c16-15(17,21(18,19)20)9-13-4-10-3-11(5-13)7-14(6-10,8-13)12-1-2-12/h10-12H,1-9H2,(H,18,19,20)
InChIKeyHQJCLKFZHQHSFD-UHFFFAOYSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
CID 123299076
1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
CID 147136377
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
1,1-difluoro-2-(4-oxo-5-tetracyclo[3.2.0.01,3.02,7]heptanyl)ethanesulfonic acid
CID 59524676
2-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonic acid
CID 59660383
3-(2-fluoro-2-methylbutyl)adamantan-1-ol
CID 58761451

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid (CID 88917244) is 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)CC12CC3CC(C1)CC(C1CC1)(C3)C2.
What is the InChIKey of 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid?
The InChIKey is HQJCLKFZHQHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O3S/c16-15(17,21(18,19)20)9-13-4-10-3-11(5-13)7-14(6-10,8-13)12-1-2-12/h10-12H,1-9H2,(H,18,19,20).
What are the key properties of 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid?
2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid has a molecular weight of 320.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 88917244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).