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

C12H18F2O3S — CID 23082466

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)
InChIKeyYTXODUSNZHROFH-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.07
Rot. Bonds3

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

2-(1-adamantyl)-1,1-difluoroethanesulfonic acid (PubChem CID 23082466) has the molecular formula C12H18F2O3S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonic acid
PubChem CID23082466
Molecular FormulaC12H18F2O3S
Molecular Weight280.34 g/mol
Exact Mass280.09
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)
InChIKeyYTXODUSNZHROFH-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid (CID 23082466) is 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid?
The InChIKey is YTXODUSNZHROFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3S/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17).
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid?
2-(1-adamantyl)-1,1-difluoroethanesulfonic acid has a molecular weight of 280.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 23082466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).