1-adamantyl(difluoro)methanesulfonic acid

C11H16F2O3S — CID 23082464

IUPAC1-adamantyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,14,15,16)
InChIKeyRTCXSNLDCXFQKU-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.68
Rot. Bonds2

About 1-adamantyl(difluoro)methanesulfonic acid

1-adamantyl(difluoro)methanesulfonic acid (PubChem CID 23082464) has the molecular formula C11H16F2O3S and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-adamantyl(difluoro)methanesulfonic acid.

Molecular Properties

Compound Name1-adamantyl(difluoro)methanesulfonic acid
PubChem CID23082464
Molecular FormulaC11H16F2O3S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name1-adamantyl(difluoro)methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,14,15,16)
InChIKeyRTCXSNLDCXFQKU-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-adamantyl(difluoro)methanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl(difluoro)methanesulfonic acid?
The IUPAC name of 1-adamantyl(difluoro)methanesulfonic acid (CID 23082464) is 1-adamantyl(difluoro)methanesulfonic acid.
What is the SMILES notation for 1-adamantyl(difluoro)methanesulfonic acid?
The canonical SMILES for 1-adamantyl(difluoro)methanesulfonic acid is O=S(=O)(O)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl(difluoro)methanesulfonic acid?
The InChIKey is RTCXSNLDCXFQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3S/c12-11(13,17(14,15)16)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,14,15,16).
What are the key properties of 1-adamantyl(difluoro)methanesulfonic acid?
1-adamantyl(difluoro)methanesulfonic acid has a molecular weight of 266.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl(difluoro)methanesulfonic acid is sourced from PubChem (CID 23082464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).